Selection (1) – proposed experimental themes 2024

Title: Fabrication and implementation of phase plates for coherent electron imaging
Tutor: Prof. Marco Beleggia, Dr. Vincenzo Grillo (CNR-S3)
Abstract: The advent of phase plates for electrons, devices that we can use to modulate the electron wave in phase and amplitude, has opened a new frontier for coherent electron imaging.For example, the illumination can be shaped in such a way to resonate with some specific features of the sample, thereby enhancing greatly the signal we acquire. As a consequence, we can reveal some previously hidden features of the sample, and/or acquire a much improved signal that greatly facilitate the analysis and the extraction of quantitative physical information. The goal of this project is to work experimentally, at the transmission electron microscope, with some phase plates that have been previously designed in our group, validate their functionality, and put them to good use in the observation of real samples both from materials and life sciences.
Collaborations: FZ-Juelich (Dunin-Borkowski), DTU (Bunea).
References: Phase plates in the transmission electron microscope: operating principles and applications. M. Malac et al., Microscopy (Oxf) 70(1):75-115. 10.1093/jmicro/dfaa070

Title: Strongly interacting free electrons in a TEM electron beam: Experiment & Theory
Tutor: Prof Stefano Frabboni (UniMoRe), Dr Vincenzo Grillo and Dr Massimo Rontani (CNR-NANO)
Abstract: This thesis is bridging theory and experimental development in the field of Transmission Electron Microscopy (TEM). TEM is a very powerful technique for the analysis of matter and advanced metrology of quantum systems. It allows unrivalled imaging resolution, quantitative measurements, and spectroscopy. As quantum metrology concepts are revolutioning coherent e-beam studies, we need to better understand and exploit e-e interaction and decoherence.
This thesis aims to the unconventional duty of modelling the coherent e-e interaction by using full configuration interaction, a theoretical tool borrowed from many-body physics. A major goal is to exploit TEM capabilities to probe strongly interacting Fermi systems in regimes typically not accessible in the lab, like the Wigner crystallization limit. The TEM group in Modena (CNR & UniMoRe) is on the forefront of this research and is installing a new state of the art TEM, whereas the theory group in Modena can boast excellence in modelling and computational handling of exotic many- and few-body states. If successful, this Thesis will enhance the ability to measure better with fewer electrons, with application in biology, material science and fundamental physics.
Collaborations: Elisa Molinari (UniMoRe)
References:
[1] Rontani et al, JCP 124, 124102 (2006); Kalliakos et al, Nat Phys 4, 467 (2008); Pecker et al, Nat Phys 9, 576 (2013).
[2] Haindl et al, Nat Phys 19, 1410 (2023).

Title: Advancing Energy Materials with AI-Enhanced Electron Microscopy and Spectroscopy
Tutor: Prof. Stefano Frabboni, Giovanni Bertoni, Enzo Rotunno.
Abstract: The project is focused on the nanoscale characterization of materials for energy applications, such as nanostructured films (semiconductors, oxides) and new materials for energy storage (Li-ion batteries, capacitors, …). The project aims to integrate low resolution and high spatial resolution transmission electron microscopy (TEM) to create highly accurate maps of the sample materials, by integrating imaging techniques (HRTEM, STEM) with spectroscopy techniques (EELS). We will take advantage of the new state-of-the-art high-energy resolution TEM currently under installation. By leveraging artificial intelligence, we will automate the entire process, from data acquisition to data analysis. This will involve developing and applying novel machine learning algorithms, to enhance the precision and efficiency, ultimately advancing our understanding and optimization of energy materials.
Collaborations: CNR-S3. References & links:
Ultramicroscopy 245, 113663 (2023) doi: 10.1016/j.ultramic.2022.113663
JACS 144 (8), 3442-3448 (2022) doi: 10.1021/jacs.1c11466
ACS Materials Letters 1 (6), 665-670 (2020) doi: 10.1021/acsmaterialslett.9b00412.

Title: Ultrastrong magnon-photon coupling in planar structures
Tutor: Prof. M. Affronte, Dr. A.Ghirri
Abstract: The hybridisation between light and matter degrees of freedoms is an effect described by quantum electrodynamics that is nowadays widely used in second generation quantum technologies, in particular in quantum computers. When the coupling between light and matter becomes very strong, i.e. in the ultrastrong coupling regime, novel effects are expected to come into play [1]. We have recently experimentally achieved the ultrastrong coupling with hybrid magnon-photon systems that are obtained by combining low-loss magnetic films with superconducting microwave resonators [2,3]. This proposal aims at: (a) exploring novel planar superconducting devices to improve the collective coupling and reach the threshold of the predicted superradiant phase transition (b) introduce non-linear effects as an additional tool to control the coupling strength. The experimental work will include the fabrication of superconducting devices and microwave measurements at low temperature.
Collaborations: Istituto Nanoscienze – CNR; Università di Messina
References & link:
https://www.lowtlab.unimore.it/
[1] Ghirri et al., Phys. Rev. Appl. 20, 024039 (2023)
[2] Ghirri et al. https://arxiv.org/abs/2312.02785
[3] Frisk Kokcum et al., Nat. Rev. Phys. 1, 19 (2019).

Title: Spin qubits from coordination chemistry: a molecular route to quantum information science
Tutor: Prof. Andrea Cornia.
Abstract: Metal-organic paramagnets exhibiting a highly coherent electron spin dynamics have been individuated as molecular quantum bits (qubits) with applications in quantum information science, including quantum computation and quantum sensing [1,2]. The proposed research activity will be carried out within the multidisciplinary team of ERC Synergy project CASTLe (https://www.castle.unifi.it/) and will focus on controlling and improving the spin dynamics of molecular qubits by design [3,4]. The PhD candidate will work primarily at the Department of Chemical and Geological Sciences and will be trained in: (i) advanced synthetic techniques and crystallization methods in coordination chemistry, including the handling of air-sensitive materials using Schlenk line and glovebox operations; (ii) structural analysis by single-crystal and powder X-ray diffraction; (iii) physical methods to probe the electron spin dynamics, like ac magnetic techniques and electron paramagnetic resonance in continuous-wave or pulsed mode (in collaboration).
Collaborations:
prof. Mario Chiesa (UniTO), prof. Marco Affronte (UniMORE).
References:[1] M. J. Graham et al., Chem. Mater. 2017, 29, 1885. [2] M. Atzori and R. Sessoli, J. Am. Chem. Soc. 2019, 141, 11339. [3] M. Imperato et al., Inorg. Chem. Front. 2024, 11, 186. [4] M. Imperato et al., Inorg. Chem. 2024, 63, 7912.

Title: Chirality induced spin selectivity in molecular materials
Tutor: prof. Andrea Cornia, dott. Francesco Tassinari (DSCG).
Abstract: Chirality induced spin selectivity (CISS) effect is the spin-filtering ability of homochiral systems, ranging from single molecules to polymeric materials. The CISS effect is actively investigated as an enabling tool for spin-selective chemistry, magnetless spintronics, and new quantum information protocols [1-3]. The proposed PhD project, to be mainly carried out at the Department of Chemical and Geological Sciences (DSCG), will target the synthesis of chiral molecular materials prone to intramolecular electron transfer or electron conduction in the bulk phase. Systems of interest will range from simple dimetallic model complexes to 3D coordination networks with chiral linkers. The PhD candidate will be trained primarily in (i) organic and metal-organic synthesis, (ii) structural analysis by single-crystal and powder X-ray diffraction, and (iii) the investigation of CISS effect by spectroscopic methods and conductive-AFM measurements (in collaboration).
Collaborations:
Weizmann Institute of Science (Israel).
References: [1] H. J. Eckvahl et al., Science 2023, 382, 197. [2] R. Naaman et al., Nat. Rev. Chem. 2019, 3, 250. [3] C. D. Aiello et al., ACS Nano 2022, 16, 4989.

Title: Spin-selectivity in ionic and electronic charge transport in chiral systems and interfaces
Tutor: Prof. Claudio Fontanesi, Prof. Francesco Rossella
Abstract: The charge transmission through chiral systems is spin selective: this is referred as “chiral-induced spin selectivity” (CISS) effect[1], a phenomenon which is attracting enormous fundamental interests and holds great potential for applications, from spintronics (logic-gates) to biology (anesthetics) to chemistry (enantio-recognition). The implementation of the CISS effect in electrochemistry led to the development of the so-called spin-dependent electrochemistry (SDE)[2,3]. SDE is a paradigm for addressing the influence of spin in the charge transmission at the electrode/solution interface. Unravelling the physics underlying the enantio-selectivity and chiral-induction processes is the focus of the present scientific research [4-6]. Different classes of nanoscaled substrates will be “chiralized” and studied, including 2D-electron/hole gases in planar semiconductor heterostructures, as well as ordered/disordered arrays of semiconductor nanowires and carbon nanotubes.
Collaborations:
Prof. Ron Naaman, Weizmann Institute of Science. (Home of the CISS, effect)
Prof. Massimo Innocenti, Dept of Chemistry, UniFI.
Prof. Jana Vejpravová, Dept. of Cond. Matter Physics, Charles Univ., Prague.
Prof. Narcis Avarvari, Dept. of Chemistry, Angers.
Dr. Andrew C. Jones and S. Mishra, Los Alamos Nat. Lab.
References:
[1] K. Ray, S.P. Ananthavel, D.H. Waldeck, R. Naaman, Science. 283 (1999) 814–816.
[2] C. Fontanesi, 7 (2018) 36–41. https://doi.org/10.1016/j.coelec.2017.09.028.
[3] P.C. Mondal, C. Fontanesi, D.H. Waldeck, R. Naaman, Acc. Chem. Res. (2016).
[4] T.S. Metzger,et al., https://doi.org/10.1002/anie.201911400.
[5] S. Mishra, A. Kumar, M. Venkatesan, L. Pigani, L. Pasquali, C. Fontanesi, Small Methods. 4 (2020) 2070038. https://doi.org/10.1002/smtd.202070038.
[6] A. Stefani, et al. Advanced Functional Materials 34 (2024) 2308948.

Title: Iontronic Nanodevices for Density of States Engineering in Semiconductors
Tutor: Prof. F. Rossella.
Abstract: The density of states engineering in semiconductor nanodevices, enabled by methods and tools of iontronics, is the topic of this project. Starting from semiconductor-based micro- and nano-structures, combined with systems of mobile ions such as ionic liquid electrolytes, the project aims at developing a new platform for engineering the density of states of electrons and holes in solid state devices. The realization and control of 1D ballistic channels and 0D systems such as quantum dots are targeted. Quantum technology applications of the novel devices developed within the project will be explored. Selected PhD candidates will be trained to becoming masters in advanced micro&nano-fabrication techniques, nanoscale semiconductor electronics, electrical and heat transport measurements combined to advanced ionic-gating methods, use of cryogenic systems and magnetic fields, multiscale finite element modeling.
Collaborations:
Nanotechnology Group, University of Salamanca, Prof. Enrique Diez
Nanoscience Institute, National Research Council, Prof. Lucia Sorba. References and links: Heat-Driven Iontronic Nanotransistors. D. Prete, et al., Advanced Science 2023, 2204120
Ionic-Liquid Gating of InAs Nanowire-Based Field-Effect Transistors. Lieb, J., et al., Advanced
Functional Materials, 2019, 29, 1804378
Nanodevice Fabrication and Transport Laboratory, https://www.nanofab.unimore.it/

Title: Promoting advanced cardiomyocyte maturation by means of physical stimuli
Tutor: Dr. Michele Bianchi
Abstract: The development of in vitro assays using human cells to test compounds for cardiotoxicity in a high-throughput manner is a main target in the pharmaceutical field. Here, it is critical that the cardiac cells be as “adult” as possible, since contraction and electrical propagation in immature cardiomyocytes can greatly differ compared to adult ones. It has been demonstrated the possibility to obtain adult cells by applying physical stimuli such as cyclic stretching, shear stresses, topotaxis and electrical stimuli. In this thesis, the student will develop novel protocols to promote cardiomyocyte differentiation and maturation by synergically combining these stimuli exploiting ad-hoc realized lab-on-chip devices. Traction force microscopy, atomic force microscopy, immunofluorescence staining, gene and protein expression and electrophysiological evaluations will complete the suite of methods and techniques learned and exploited by the student to achieve complete cardiomyocyte maturation.
Collaborations: : Prof. Maurizio Prato, Dr. Nuria Alegret (CIC-BIOMAGUNE, Spain), Prof. Andrea Alessandrini, Prof. Gianluca Carnevale (UNIMORE)
References:
1) Ronaldson-Bouchard et al. Nature 556, 239–243 (2018);
2) Bianchi et al. ACS Applied Materials & Interfaces 15, 59224-59235 (2023);
3) Ragazzini et al. Annals of Biomedical Engineering 49, 2243-2259 (2021).

Title: Green, Innovative and Sustainable Devices for Circular Electronics
Tutor: Dr. Giuseppe Cantarella.
Abstract: In our society, the field of electronics is one of the sectors with the greatest environmental impact, due to an increasing amount of waste generation, the use of rare elements and low recycling rate. In this respect, the integration of electronic devices on everyday objects, known as Internet-of-Things (IoT), and the continuous evolution of Silicon-based electronics for faster and high-performance systems, is contributing to a negative impact of modern technologies on the ecosystem. The doctoral project will be oriented toward the realization of innovative electronic devices. Based on the development of sustainable materials, and large-scale and low-cost fabrication methods, a wide range of electronic devices (such as sensors, transistors, circuits, etc..) will be designed, fabricated and characterized. This will involve the use of recycled materials and the absence of pollutants. Such devices will find applications in different areas, such as biomedicine and smart agriculture.
Collaborations:Luxembourg Institute of Science and Technology (LIST) (Luxembourg); ETH Zurich (Switzerland); Free University of Bozen-Bolzano (Italy).

Title: Mechanobiology by in vitro cell stretching devices coupled with microfluidic approaches
Tutor: Andrea Alessandrini
Abstract: Many cells in our tissues are continuously exposed to stretching stimuli and adjust their behaviour by homeostatic processes if these stimuli change. In this proposal, stretching devices will be developed in order to expose different cell types (cardiac fibroblasts, cells of the lung and other cells) to cyclic stretching stimuli coupled with shear stress produced by fluid flow in a microfluidic set-up. The devices will be characterized using FEA simulations and experimental investigations. In particular, the work will concentrate on the analysis of the homeostatic reaction of the traction force applied by cells to changing stimuli. To this aim, the Traction Force Microscopy technique will be implemented in the context of the stretching devices. At the same time, particular relevance will be given to the live-imaging of the mechanotrasduction processes from the substrate to the cell nucleus exploiting photolithographic approaches to introduce confined migration of the cells.
Collaborations: Department of Life sciences Unimore, Eldor Lab (INBB Bologna).
References:
A Fully Integrated Arduino-Based System for the Application of Stretching Stimuli to Living Cells and Their Time-Lapse Observation: A Do-It-Yourself Biology Approach G Ragazzini, J Guerzoni, A Mescola, D Di Rosa, L Corsi, A Alessandrini, Annals of Biomedical Engineering 49 (9), 2243-2259, 2021
The NF-Y splicing signature controls hybrid EMT and ECM-related pathways to promote aggressiveness of colon cancer, Cancer Letters, Rigillo G et al, Cancer Lett, 2023, 567, 216262. doi: 10.1016/j.canlet.2023.216262.

Title: Mechanobiology of multicellular aggregates
Tutor: Prof. Andrea Alessandrini.
Abstract: Studies of cell behaviour using in-vitro models could produce misleading results when they are translated to in-vivo systems due to non-physiological conditions for the cell culture environment. In order to improve the similarity to in vivo systems, multicellular spheroids appear as a very promising model system, especially to reproduce the microenvironment of tumor cells. In this thesis project we aim to study the mechanobiology of multicellular spheroids (e.g. glioblastoma multiforme) using Traction Force Microscopy of aggregates embedded in different extracellular matrices. At the same time, the mechanical properties of spheroids will be characterized using the micropipette aspiration technique and by analysing the spreading properties and the corresponding spheroid surface tension.
Collaborations: Department of Life sciences Unimore, Eldor Lab (INBB)
References: The NF-Y splicing signature controls hybrid EMT and ECM-related pathways to promote aggressiveness of colon cancer, Cancer Letters, Rigillo G et al, Cancer Lett, 2023, 567, 216262. doi: 10.1016/j.canlet.2023.216262.

Title: Growth and functional properties of physically synthesized core-shell nanoparticles.
Tutor: Prof. Sergio D’Addato
Co-tutors: Paola Luches, Stefania Benedetti
Abstract: The interest in metal nanostructured films has grown in the last years because of their fascinating physical properties and their potentiality in various applications, like photocatalysis and plasmonics [1,2]. We propose a PhD thesis devoted to the investigation of metal and core-shell nanoparticles physically synthesized with a gas aggregation source, able to produce and mass-select nanoclusters [2]. The study will be focused on the structure, chemical and electronic properties of the individual particles and of the nanoparticle assembled films. The nanoparticles will be deposited also on 2-D materials, in order to investigate their enhanced ability to store hydrogen, one of the crucial aspects in the technology of green energy production. Some of the techniques to be used in campus will be XPS, SEM, TEM and visible-UV spectroscopy. Part of the experimental activity will be also carried out at synchrotrons (XAFS and resonant photoemission and experiments). During the activities the Ph. D. student will be involved in a collaboration with groups from Università di Camerino and from Università di Roma “tor Vergata” for the production of a new 2-D material (Borophene) and its functionalization with core-shell Ti-TiO NP.
Collaborations: Prof. R. Gunnella, Università di Camerino. Prof. A. Sgarlata, Unversità di Roma “Tor Vergata”.
References:
[1] S. D’Addato et al. Materials 21 (2022) 4429.
[2] J. S. Pelli Cresi et al., Nano Letters 21, 1729 (2021).
[3] M.C. Spadaro, S. D’Addato, Phys. Scr. 93 (2018) 033001.

Title: Study and realization of 3-dimensional transistors based on 1D and 2D materials
Tutor: Prof. Denis Garoli.
Abstract: It is anticipated that the scaling of silicon (Si) complementary metal–oxide– semiconductor (CMOS) devices is close to its end, an alternative technology capable of maintaining advances in computing power and energy efficiency is CNT-based electronics. Computers based on CNT field-effect transistors (FETs) have been theoretically predicted to improve the power-performance by a factor of 10 over computers based on silicon CMOS technology. However, the fabrication of high-performance CNT-FETs, and the realization of the full potential of CNTs, are extremely challenging. The proposed activity concerns the modelling of nano-devices based on CNT-FETs and potential 2D materials-FETs; the study of the device performances; the realization of 1D and 2D materials-FETs systems by means of biofabrication and nanofabrication; the basic experimental tests of these devices. The project has broad implications in the world of physics, biotechnology and nanoelectronics.
Collaborations: The project is related to a EU grant – 3D-BRICKS and involves 8 academic partners around.
References:
Science 2020 May 22;368(6493):878-881. doi: 10.1126/science.aaz7435.
Nano Lett. 2020, 20, 8, 5604–5615.

Title: Spectroscopic investigation of collective excitations and electronic properties in 2D materials
Tutor: Prof. Valentina De Renzi
Abstract: 2D materials, as in particular graphene and transition metal chalcogenides, are currently subject of extensive investigations due to their huge potential applications in the field of nanoelectronics, photonics, sensing, and energy storage. This research project aims to experimentally investigating the electronic properties and the collective excitations of 2D materials, by means of surface science techniques. In particular, two types of systems will be considered: (i) supported and free-standing graphene, with particular regards to the modification of its dielectric and electronic properties upon alkaline doping; (ii) transition metal dichalcogenides, which represents a rich playground to investigate the onset of correlated electronic phases, as for instance the charge density waves and excitonic insulator (EI) phases. Extensive collaborations with both theoretical and experimental groups are envisaged, as well as experiments based on synchrotron radiation techniques.

Title: Oxide-based materials for catalysis and energy-related applications
Tutor: Dr. Paola Luches, Stefania Benedetti, Sergio D’Addato
Abstract: The catalytic activity of oxides can be greatly enhanced by the inclusion of low-concentration dopants or by nanostructuration. The proposed work aims at the design and synthesis of well-controlled oxide-based materials and at the study of their interaction with simple molecules, like H2, H2O or CH4 and of the effect of light irradiation. The activity includes the growth of the investigated systems by physical synthesis methods (MBE or magnetron sputtering), the electronic and morphological characterization by surface science techniques (e.g. STM, XPS, UPS) and the use of synchrotron radiation based spectroscopies (e.g. XAS, XPS), also at ambient pressure conditions and under light irradiation.
Collaborations: Rita Magri (UNIMORE); Piero Torelli (CNR-IOM Trieste), Annabella Selloni (Princeton University, USA).
References & links:
[1] S. Benedetti et al. ACS Applied Materials & Interfaces 12, 27682 (2020).
[2] A. Vikatakavi et al. J. Phys. Chem. C 126, 18652 (2022).
[3] A. Vikatakavi et al. ACS Appl. Energy Mater. 7, 2746 (2024).
https://www.iom.cnr.it/research-facilities/facilities-labs/large-scale-facilities/ape-high-energy/

Title: Structure and electronic properties of photoexcited states in metal/oxide nanostructures
Tutor: Dr. Paola Luches, Sergio D’Addato
Abstract: The proposed activity will be focused on the study of charge excitations in functional oxide-based materials, also in combination with plasmonic nanoparticles. The goal is to obtain materials with increased visible light harvesting efficiency and with an optimized density of long-living excited states, to be applied as efficient photocatalysts or as sensors. This aim will be achieved by addressing the ultrafast dynamics of photoexcited states in systems with different composition and architecture using pump-probe methods. The work includes the growth of well controlled systems by physical synthesis and their investigation using ultrafast laser facilities and free electron lasers.
Collaborations: Federico Boscherini (UniBO), Daniele Catone, Patrick O’Keeffe (CNR-ISM Roma), Chris Milne and Manuel Izquierdo (Eu-XFEL, Hamburg), Giancarlo Panaccione (CNR-IOM Trieste).
References & links:
[1] J. S. Pelli Cresi et al. Nanoscale 11, 10282 (2019)
[2] J. S. Pelli Cresi et al. Nano Letters 21, 1729 (2021)
[3] E. Spurio et al. ACS Photonics 10, 1566 (2023)
http://efsl.ism.cnr.it/it/
https://www.xfel.eu/facility/instruments/fxe/index_eng.html

Selection (1) – proposed theoretical & computational themes 2024

Title: Magnetism and topology in two-dimensional materials
Tutor: Prof. Marco Gibertini
Abstract: Reducing the thickness of layered materials down to the ultimate monolayer limit can disclose manifold unexpected phenomena. Among these, two appear to be particularly fascinating. On one side magnetism that, although becoming more fragile in 2D, can occur in unprecedented phases (like the Berezinskii–Kosterlitz–Thouless phase) and can be easily manipulated through electric fields, doping, etc. On the other side, 2D materials can host topological states of matter like the quantum spin-Hall phase or, in combination with magnetism, the anomalous Hall phase. This project will focus on the prediction of novel magnetic and topological 2D materials from first-principles simulations and their characterization towards spintronics and valleytronics applications, in collaboration with experimental groups.
Collaborations: Theory: Prof. Nicola Marzari (EPFL, Switzerland), Dr Silvia Picozzi (SPIN-CNR, Chieti), Dr Antimo Marrazzo (SISSA). Exp: Prof. Alberto Morpurgo (U. Geneva, Switzerland)
References:
npj 2D Materials and Applications (2022)
Phys. Rev. Research 2, 012063(R) (2020)
Nature Nanotechnology 14, 1116 (2019)

Title: Phonons and electron-phonon interactions in low-dimensional materials
Tutor: Prof. Marco Gibertini
Abstract: In low-dimensional materials, electrostatic effects become subtle as most of the field lines extend outside the material and are thus not screened by electrons. This is particularly relevant when describing long wavelength perturbations that give rise to finite electric fields, such as longitudinal optical phonons. The aim of this project is to formulate a proper description of long-range electrostatic effects on phonons and electron-phonon interactions in low-dimensional materials, possibly including the effect of screening from free carriers in the system. These aspects are crucial to obtain realistic predictions for transport and spectroscopic responses from first-principles simulations, in close collaboration with experiments. Moreover, this description might provide a sound starting point to develop a model to combine the response of different low-dimensional materials to account for remote screening/electron-phonon coupling without the need for direct expensive calculations of heterostructures.
Collaborations: Dr Thibault Sohier (CNRS Montpellier, France), Dr Francesco Macheda (La Sapienza, Italy), Dr Massimiliano Stengel (ICREA, Spain), Prof Samuel Poncé (U. Louvain, Belgium), Prof Nicola Marzari (EPFL, Switzerland).
References:
Phys. Rev. B 107, 155424 (2023)
Phys. Rev. Materials 5, 024004 (2021)
Phys. Rev. Materials 2, 114010 (2018)

Title: Extending the scope of first principles spectroscopy with method and algorithmic development
Tutor: Prof. Marco Govoni
Abstract: The simulation of light activated processes in materials for energy sustainability and quantum information science requires a robust description of neutral excitations in complex heterogeneous systems. In this program we will develop a hierarchical modeling approach that enables us to simulate neutral excitations in materials with increasing complexity. We will carry out the simulation of excitons for large systems using TDDFT and BSE, with GPU and machine learning acceleration. The simulation of neutral excitations in the presence of structural relaxations will be carried-out using the Huang-Rhys theory. Weak and strong electron correlation regimes will be studied using time-dependent density functional theory / many-body perturbation theory, and a quantum embedding theory based on Green’s function theory, respectively. Key science questions that will guide this research include: Which numerically manageable approximations allow us to simulate neutral excitations for large heterogenous systems? What are the key factors that play a crucial role in developing robust quantum embedding methodologies? How can we efficiently simulate structural relaxation in the excited states? The student will have the opportunity to advance the state-of-the-art electronic structure calculations by developing strategies to leverage emerging trends in the high-performance computing landscape, which include exascale and quantum computing.
Collaborations: Theory: G. Galli (UChicago, USA), F. Gygi (UCDavis, USA), J. Whitmer (U Notre Dame, USA). Experiment: J. Heremans (ANL, USA), J. Forneris (UTorino). Computational facilities: CINECA, IBM-Quantum.
References: for further details, please contact mgovoni@unimore.it

Title: Theoretical modeling of Coulomb driven non-radiative recombination mechanisms
Tutor: Prof. Ivan Marri, Prof. Marco Govoni
Abstract: Coulomb-driven non-radiative recombination mechanisms, e.g. the Auger recombination (AR) and its counterpart Carrier multiplication (CM), strongly affect excited state dynamics in low dimensional systems. A theoretical modeling of these mechanisms is fundamental to (i) support pump and probe experimental investigations of photo-excited carriers evolution and (ii) to design novel efficient materials for optoelectronic and photovoltaic applications.
The goal of this project is the development of advanced highly-parallelized tools for the calculation of pure collisional and phonon-assisted AR and CM lifetimes with the inclusion of Many-Body effects. The tools will be applied to modeling AR and CM processes in 2D material and nanocrystals, to investigare effects induced by energy and charge transfer processes in systems of strongly interacting nanostructures and finally to investigate single-fission processes.
Collaborations: Prof. Olivia Pulci and Prof. Maurizia Palummo, Università degli studi di Roma Tor Vergata.
References and links:
[1] https://doi.org/10.1103/PhysRevB.84.075215
[2] https://doi.org/10.1038/nphoton.2012.206
[3] https://doi.org/10.1021/ja5057328
[4] http://dx.doi.org/10.1039/D1NR01747K
For further details please contact: marri@unimore.it

Title: Theoretical study of nonlinear optical processes at soft x-ray wavelengths as a new powerful approach to the study of surfaces and interfaces for specific technological applications.
Tutor: Prof. Elena Degoli (Unimore)
Abstract: This project, through ab-initio calculations, aims to explore and demonstrate the potential of nonlinear optical processes in the soft x-ray wavelength range for the characterization of surfaces and interfaces.
Recently, significant progress has been made at the FERMI free electron laser (FFEL) in Trieste, where high-intensity and coherent soft x-ray pulses have successfully generated soft x-ray SHG from both surfaces and buried interfaces. In collaboration with our partners at FFEL, as well as Sorbonne Universitè and Ecole Polytechnique in Paris, we will combine experimental data and first-principles calculations to showcase the selective probing capabilities of these techniques for surfaces and interfaces.
We aim to provide a new powerful combined theoretical and experimental tool for surface and interface analysis, applicable to various scientific fields from optoelectronics, photovoltaics to all-solid Li ions batteries. By combining the elemental and chemical specificity of x-ray absorption spectroscopy with the precise interfacial specificity of second-order nonlinear spectroscopies and exploiting the predictive and interpretative capabilities of the theoretical simulations, we could obtain comprehensive information on systems whose structural nature is not otherwise accessible.
Collaborations: Prof. Eleonora Luppi (Laboratoire de Chimie Theorique, Sorbonne Universitè, Paris, France), Dr. Emiliano Principi at Fermi Free Electron Laser, Trieste, Dr. Valèrie Veniard Laboratoire des Solides Irradiès, CNRS, CEA/DRF/IRAMIS, Ecole Polytechnique de Paris, Palaiseau, France, European Theoretical Spectroscopy Facility, Palaiseau, France
References & links:
Eur. Phys. J. Spec. Top. (2022). https://doi.org/10.1140/epjs/s11734-022-00677-5
Phys. Rev. Lett. (2018) https://doi.org/10.1103/PhysRevLett.120.023901
Phys. Rev. Lett. (2021) https://doi.org/10.1103/PhysRevLett.127.096801
For further details, please contact elena.degoli@unimore.it

Title: Machine learning aided ab initio spectroscopies for interfaces and interphases in next-generation battery materials
Tutor: Elisa Molinari, co-Tutor: Federico Grasselli, Deborah Prezzi
Abstract: The PhD candidate will develop automated protocols for calculating operando core level and vibrational spectra from first principles, focusing on interfaces and interphases in Li-based chemistries and beyond. Objectives include combining direct calculations of spectra with advanced schemes based on local topologies and bond graphs. Machine-learning surrogate models based on density-related descriptors will be used to obtain a direct prediction of the spectra starting from a single representative configuration. The challenging inverse problem of generating structures from spectra will also be investigated. The project will establish a feedback loop with experimental results for validation and it will enhance in-operando materials characterization through computational insights. Outcomes will include comprehensive atlases of spectroscopic fingerprints and advanced methods for spectral prediction and analysis, significantly advancing material characterization and predictive capabilities in materials science.
Collaborations: Prof Michele Ceriotti (EPFL, Lausanne), dr Sandrine Lyonnard (CEA & ESRF, Grenoble).

Title: Plasmons, excitons, and emerging electronic orders in mono- and bilayer semimetals
Tutor: Elisa Molinari, Massimo Rontani and Daniele Varsano
Abstract: Both excitons and plasmons are collective, neutral excitations of solids that arise as a consequence of the long range of Coulomb forces. Whereas excitons are traditionally investigated in semiconductors and plasmons in metals, new mono- and bi-layer semimetals, such as MoTe2 , WTe2, HfTe2 , provide a novel playground for exotic, hybrid exciton-plasmon excitations.
Importantly, the anomalies in the system’s dielectric response due to these peculiar collective modes might shed light into the onset of fascinating electronic states. These phases include correlated (excitonic) insulators, electronic ferroelectrics, and unconventional superconductors, which are observed in the proposed systems but poorly understood.
This Thesis will investigate exciton-plasmons through accurate many-body perturbation theory from first principles and modelling of correlated phases.
This work is planned within the wider framework of collaborative research with the experimental groups of Transmission Electron Microscopy (FIM and CNR-NANO) and quantum transport (Univ Washington, Seattle), aiming at the quantitative interpretation of relevant spectroscopies such as electron energy loss.
Collaborations: Claudia Cardoso and Andrea Ferretti (Cnr-Nano); Stefano Frabboni, Vincenzo Grillo, Giovanni Bertoni (TEM team, Unimore and Cnr-Nano); David Cobden (Univ Washington, WA, Usa), Hope Bretscher (Univ Columbia, NY, USA).
References:
[1] Sun et al, Nat Phys 18, 87 (2022); Jindat et al, Nature 613, 48 (2023); Gao et al, Nat Phys 20, 597 (2024).
[2] Group website: https://excitonic-insulator.nano.cnr.it/.

Title: Exciton dynamics in 2D materials: development and applications
Tutor: E. Molinari, A. Ferretti, D. Varsano
Abstract: The main aim of this project is the development of a computational methodology, based on Green’s function methods, to describe from first principles the coupled and non-adiabatic dynamics of electrons and ions during the excitation of 2D materials [1,2]. Relevant tasks to be addressed are:
(i) the computational development of a Ehrenfest scheme for nuclear motion, to be coupled with the electronic dynamics treated using time-dependent Hartree + Screened exchange approximation;
(ii) the development and implementation of ad hoc convergence accelerators specialized to Green’s function methods applied to 2D materials [2,3,4,5];
(iii) the application of the developed methodology to selected 2D materials, especially focused at describing pump-probe experiments;
(iv) understanding the possible interaction with Artificial intelligence schemes, including the ability to produce accurate data for training as well as the explicit usage of AI methods to accelerate the computational Green’s function framework.
Collaborations: D. Sangalli (Cnr-Ism), F. Paleari, C. Cardoso, M. Rontani (Cnr-Nano), and the Yambo team @ MaX European Centre of Excellence
References:
[1] M. Zanfrognini, et al, Phys. Rev. Lett. 131, 206902 (2023).
[2] A. Guandalini et al, Nano Lett. 23, 11835 (2023).
[3] D.A. Leon et al, Phys. Rev. B 107, 064006 (2023).
[4] A. Guandalini et al, npj Comput. Mater. 9, 44 (2023).
[5] D Sangalli et al, J. Phys.: Condens. Matter 31 325902 (2019).

Title: Electron-phonon coupling beyond the linear regime
Tutor: Dott. Raffaello Bianco
Abstract: The linear coupling between phonons and electrons serves as the fundamental method for computing the contribution of nucleus-electron interactions to material properties from first principles. However, in certain materials, such as doped manganites, halide perovskites, and quantum paraelectrics, or in systems exhibiting superconductivity and charge-density-wave correlations, there is evidence that nonlinear coupling between electrons and atomic displacements plays a significant role. These findings have sparked interest in exploring new methods to accurately include nonlinear electron-phonon interactions from first principles. Building on a novel approach presented in [1], this project will focus on studying the electrical transport and structural properties of materials where current models based on linear electron-phonon coupling fail to match experimental results. The project will involve methodological developments, numerical implementations, and applications to calculate the properties of these materials.
Collaborations: Prof. Ion Errea (UPV/EHU, Spain), dott. Dino Novko (IoP, Croatia)
References: https://arxiv.org/abs/2303.02621

Title: Efficient inclusion of quantum and anharmonic effects in nuclei dynamics’ calculations
Tutor: Dott. Raffaello Bianco
Abstract: The atomic motion is crucial in many important properties of materials, such as electrical/thermal transport, phase transitions, and vibrational spectra. However, simulating the dynamics of nuclei from first principles becomes exceptionally challenging when quantum/thermal fluctuations are relevant (e.g., at high temperatures or with light atoms) and the potential energy of nuclei is anharmonic. Significant progress has been made in recent decades in implementing new approaches to efficiently include quantum and anharmonic effects in the dynamics of nuclei, specifically with SSCHA [1,2]. This project will focus on further developments of the SSCHA method to improve its capabilities and competitiveness compared to other more computationally demanding techniques. The project will include methodological developments, numerical implementations, and applications to calculate materials’ properties, such as perovskites and high-Tc superconductors.
Collaborations: Prof. Ion Errea (UPV/EHU, Spain)
References:
[1] https://sscha.eu/[2] Journal of Physics: Condensed Matter 33, 363001 (2021)

Title: High-performance Computational Design of Materials and Architectures for Semiconductor Quantum Wires with Enhanced Thermoelectric Performance
Tutor: Alice Ruini (FIM, UniMoRe)
Co-tutor: Pino D’Amico (CnrNano)
Abstract: Thermoelectric materials play a crucial role in energy harvesting and solid-state cooling applications by converting waste heat into electricity and vice versa. However, the efficiency of thermoelectric devices depends on intricate interactions between phonons and electrons: the evaluation of the thermoelectric figure-of-merit is a challenging task. We here aim to contribute to the advancement of atomistic simulations in thermoelectric materials research, by efficiently combining density functional theory [1] and Boltzmann transport equation [2], and possibly implementating a greatly accelerated approach to evaluate anharmonic constants via machine-learning interatomic potentials trained over short ab-initio MD trajectories. Final goal is the computational design of novel semiconductor quantum wires with superior thermoelectric performance. According to the interests of the candidate, the proposed research could include a strict synergy with experimental activities.
Main collaboration: Prof. F. Rossella (FIM, UniMoRe)
References:
[1] www.quantum-espresso.com
[2] A. Cepellotti et al “Phoebe: a high-performance framework for solving phonon and electron Boltzmann transport equations”, J. Phys. Mater. 5 035003 (2022)
For further details contact alice.ruini@unimore.it

Title: Novel numerical approaches for the atomistic description of disordered systems
Tutor: Dr. Arrigo Calzolari (CNR-NANO) and Prof. Alice Ruini (FIM, UniMoRe).
Abstract: By using multiscale/multiphysics theoretical approaches, this thesis aims at investigating disordered metallic systems (e.g. amorphous, glasses), as advanced materials for photonics and electronics. The main goal is the development of novel computational approaches that – combining e.g. themodynamics, molecular dynamics, montecarlo and machine learning – provide an atomistic representation of disordered systems with minimal sizes, which may be further affordable for quantum mechanical investigations. The activity will benefit by well‐established collaborations with (inter)national theoretical groups.
Collaborations: Francesco Tavanti (CNR-NANO), Stefano Curtarolo (Duke Univ. NC USA).
References & links: For further details and references see http://amuse.nano.cnr.it or contact arrigo.calzolari@nano.cnr.it

Title: Prediction of novel Magnetic Transparent Conductors for spintronic applications
Tutor: Prof. Alice Ruini (FIM, UniMoRe).
Co-Tutors: Dr. Pino D’Amico (CNR NANO), Dr. Arrigo Calzolari (CNR NANO)
Abstract: Transparent Conductors (TCs) exhibit optical transparency and electron conductivity, and are essential for many opto-electronic and photo-voltaic devices. The most common TCs are electron-doped oxides, which have few limitations when transition metals are used as dopants. Non-oxides TCs have the potential of extending the class of materials to the magnetic realm, bypass technological bottlenecks, and bring TCs to the field of spintronics [1]. In this thesis we aim at investigating new functional materials that combine transparency and conductivity with magnetic spin polarization that can be used for spintronic applications, such as spin filters. By employing ab-initio approaches, Boltzmann transport theory, high-throughput and spectral operator representations techniques [2], we aim at the discovery of a new class of potential magnetic TCs.
Collaborations: Prof. Antimo Marrazzo (SISSA, Trieste).
References & links: [1] P. D’Amico et al., arXiv:2312.13708. [2] A. Zadoks, A. Marrazzo and N. Marzari, arXiv:2403.01514. For further details contact pino.damico@nano.cnr.it, arrigo.calzolari@nano.cnr.it

Title: Chiral quantum walks for quantum technologies: from storing to routing of energy and information
Tutor: Prof. Paolo Bordone, Prof. Matteo G.A. Paris (UNIMI)
Abstract: Approaching the new era of quantum information the storing and routing of energy and information is a fundamental task for all quantum processes. The objective of the research firstly relies on the optimization of the structure for storing energy and information adopting quantum methodologies to pave the way to the optimization of quantum batteries. Secondly, exploiting the bond between energy and information, the transmission of energy to different spatial regions can be interpreted as a quantum router, which is a fundamental tool in all quantum information fields. Theoretical and computational methodologies, based on a quantum walk paradigm, are used to model the structure of the quantum router or battery and combined with the application of quantum chirality allow to outperform classical procedures.
Collaborations: Quantum Technology Lab & Quantum Mechanics Group, Department of Physics, Università degli studi di Milano.
References:
1) AVS Quantum Sci. 5, 025001 (2023).
2) Phys. Rev. A 105, 032425 (2022).
3) Entropy 2021, 23(9), 1107.
4) Europhys. Lett., 67 (4), 565 (2004).

Title: Spin qubits in semiconductor quantum dots
Tutor: Prof. Paolo Bordone, Dr. Filippo Troiani (CNR)
Abstract: In the last years, the implementation of spin qubits in silicon and germanium quantum dots has been the objective of an intense international effort, involving both academic and industrial subjects. The PhD activity fits in this line of research, and specifically focuses on the simulation of hole-spin qubits in different kinds of quantum dots. Possible objectives include the investigation of the quantum gates, of the qubit readout, of the decoherence processes, or of more fundamental physical processes that determine the qubit properties (strain, Coulomb interactions). Depending also on the candidate profile, the emphasis will be placed either on the implementation and use of numerical codes, or on theoretical aspects related to solid-state physics and quantum-information processing.
Collaborations: Istituto Nanoscienze (CNR, Modena); University of Basel (Switzerland).
References:
1) Rev. Mod. Phys. 95, 025003 (2023).
2) arXiv:2312.15967 (2023).
3) Physical Review Research 5, 043159 (2023).
4) Physical Review B 107, 155411 (2023).
5) Physical Review Applied 16, 054034 (2021).

Title: Intrinsically Disordered Proteins (IDPs): Structural Characterization and Implications in Cancer Biology
Tutor: Dr. Giorgia Brancolini (CNR)
Abstract: Intrinsically disordered proteins (IDPs), which lack a conventional ordered structure, play crucial roles in cellular processes such as splicing, signaling, and transcriptional regulation. Their dysregulation is implicated in numerous diseases, including cancer.
This PhD research aims to overcome the challenges in characterizing the highly flexible and plastic structures of IDPs through innovative computational approaches. Combining cutting-edge AI predictions (such as AlphaFold) and recent advancements in CryoEM, NMR, EPR, single-molecule FRET, this study will provide new insights into IDP structure and function. Special attention is given to matrisome IDPs, key players in extracellular matrix dynamics and associated with diseases like fibrosis and cancer metastasis.
Collaborations: Prof. R. Perris (UNIPR), Prof. Pétur Orri Heiðarsson (Uni Copenhagen), Francesco Spinozzi (UNIPM).

Selection (1) – proposed themes on Fundamental Interactions and AstroPhysics 2024

Title: BlackHoleWeather – Unveiling black hole feeding and feedback via high-performance computing simulations
Tutor: Prof. Massimo Gaspari
Abstract: Most of the ordinary matter in the Universe is in the form of a tenuous gas that fills galaxies, groups, and clusters of galaxies. These cosmic atmospheres are shaped by complex thermo-hydrodynamical processes – akin to Earth weather – with the central supermassive black hole (SMBH) acting as a cosmic thermostat over scales of 10 orders of magnitude. We have entered a Golden Age for black hole astrophysics. BlackHoleWeather aims to tackle key modern open questions: 1. macro feeding: what is the evolution of the condensation out of the diffuse cosmic halos and tied formation of filaments, stars, and compact objects; 2. micro feeding: how the multiphase rain (chaotic cold accretion) is fed down through the SMBH horizon via diffusion processes; 3. micro feedback: how the gas matter and energy is re-ejected back by the SMBH and deposited via jets, outflows, and radiation; 4. macro feedback: what is the role of turbulence, dust, cosmic rays, conduction, viscosity, and plasma physics; 5. self-regulation: how the cycle of SMBH feeding and feedback shapes galaxies throughout cosmological evolution. For this theoretical sector, BlackHoleWeather will leverage high-performance computing (HPC) to develop and analyze 3D high-resolution magneto-hydrodynamical (MHD) simulations, carried out with state-of-the-art astrophysical CPU or GPU codes (such as FLASH4, Athena++, and Gamer2).
Collaborations: Princeton U. (USA), MIT (USA), NASA Centers (USA), INAF Observatories (Italy), NTU (Taiwan), CfA (USA), UniBo (Italy), et al.
References:
see Gaspari et al. 2020 (Nature Astronomy; Figure 1 and references within, for a brief review).
For further details, please contact massimo.gaspari@unimore.it

Title: BlackHoleWeather – Unveiling black hole feeding and feedback via multiwavelength observations
Tutor: Massimo Gaspari (Prof. Ordinario – UniMoRe)
Abstract: Most of the ordinary matter in the Universe is in the form of a tenuous gas that fills galaxies, groups, and clusters of galaxies. These cosmic atmospheres are shaped by complex thermo-hydrodynamical processes – akin to Earth weather – with the central supermassive black hole (SMBH) acting as a cosmic thermostat over scales of 10 orders of magnitude. We have entered a Golden Age for black hole astrophysics. BlackHoleWeather aims to tackle key modern open questions: 1. macro feeding: what is the evolution of the condensation out of the diffuse cosmic halos and tied formation of filaments, stars, and compact objects; 2. micro feeding: how the multiphase rain (chaotic cold accretion) is fed down through the SMBH horizon via diffusion processes; 3. micro feedback: how the gas matter and energy is re-ejected back by the SMBH and deposited via jets, outflows, and radiation; 4. macro feedback: what is the role of turbulence, dust, cosmic rays, conduction, viscosity, and plasma physics; 5. self-regulation: how the cycle of SMBH feeding and feedback shapes galaxies throughout cosmological evolution. For this observational sector, BlackHoleWeather will leverage real and synthetic observations in the X-ray, optical, and radio bands. We will analyze (or generate) datasets of state-of-the-art multi-messenger observatories that are continuously discovering cosmic hot halos (Chandra, XMM, Athena, XRISM) and cold gas (JWST, HST, MUSE, ALMA) in a wide range of galaxies, groups, and clusters of galaxies.
Collaborations: Princeton U. (USA), MIT (USA), NASA Centers (USA), INAF Observatories (Italy), NTU (Taiwan), CfA (USA), UniBo (Italy), et al.
References:
see Gaspari et al. 2020 (Nature Astronomy; Figure 1 and references within, for a brief review).
For further details, please contact massimo.gaspari@unimore.it

Theme of selection (2)

Title: Development of electrochemical devices for energy conversion and storage: batteries, fuel cells and electrolysers through techniques for the analysis of elementary mechanisms during their operation (in-operando)
Tutor: Prof. Roberto Biagi (FIM), Prof . Marco Borsari (DSCG)
Abstract: The hydrogen supply chain is currently considered the most promising technology to complement renewable production, both for mitigating the intermittency of sources (storage) and for replacing fossil fuels in the hard-to-abate sectors. The objective is the development of fuel cells and electrolysers with a close-knit team of physicists, chemists and engineers who deal with the analysis of the fundamental mechanisms underlying the operation of electrochemical devices for energy conversion, in particular the electrocatalyst. For this investigation, spectroscopic techniques that allow access to these mechanisms in the environment in which they take place are crucial. This is the so-called IN-OPERANDO Analysis. In our case it consists of the spectroscopic analysis based on the absorption of X-rays (XAS) carried out during the operation of the device. Technical-scientific experts with the training acquired in this PhD course will be among the most sought after.
Collaborations: DSCG-UniMORE, DIEF-UniMORE, Centro H2-MORE ,UniBO, UniTS , CNR- Nano Modena, CNR-ISMN Bologna, Sincrotrone Elettra, Charles University Prague (CZ), Chemistry Department and Petersen Institute of Nanoscience and Engineering, University of Pittsburgh (USA).

Theme of selection (3)

Title: Investigation of reversal processes in thermoset polymers
Tutor: Andrea Alessandrini, Alberto Ghirri.
Abstract: Thermoset polymers, which are produced by creating cross-linked structures upon heat treatment, find wide application in various sectors, including the construction sector. The cross-linking process is considered an irreversible process, thus determining the life cycle and environmental impact of these materials. The main aim of the proposed research activity is the investigation of reversal processes in thermoset polymers under specific chemo-physical treatments, following preliminary results of the R&D section of the Acell company [1]. To this end, the candidate will carry out an experimental characterization of thermoset polymers under different external stimuli by means of spectroscopic techniques (e.g. infrared spectroscopy). The activity will be developed in collaboration with a computational group at CNR-NANO [2], to support experiments with in silico simulations. Periodic stays in the R&D group of Acell, as well as in partner institutions/companies abroad, are also planned.
Collaborations:
[1] Acell Italy Srl, www.acelltec.com;
[2] Laura Zanetti Polzi & Deborah Prezzi (Istituto Nanoscienze – CNR, www.nano.cnr.it).

Theme of selection (4)

Title: Computational Materials Science for Quantum technologies
Tutor: Prof. Marco Govoni.
Abstract: In this program we will develop methods and codes to simulate materials at different length and time scales, with quantum phenomena simulated from first principles. The student will carry out a 3-year research program aimed at simulating and designing point defects in materials (e.g., the NV-center in diamond) for quantum technologies. Weak and strong electron correlation regimes will be studied using time-dependent density functional theory / many-body perturbation theory, and a quantum embedding theory based on Green’s function theory, respectively. Focus will be given to both the application of the methods as well as to the implementation of the methods in open-source software (Quantum Espresso, WEST, Qbox, PySCF, PySSAGES). The student will have the opportunity to advance the state-of-the-art of electronic structure calculations by developing strategies to leverage emerging trends in the high-performance computing landscape, which include exascale and quantum computing. The student will be working in close synergy with the collaborating partners of the Midwest Integrated Center for Computational Materials (MICCoM, https://miccom-center.uchicago.edu/), headquartered at Argonne National Laboratory in the United States. MICCoM is a computational materials science center funded by the U.S. department of energy that develops and disseminates interoperable computational tools – open source software, data, simulation templates, and validation procedures – that enable simulations and predictions of properties of materials for low-power electronics and for quantum technologies. The student will also be involved in the research activities of the Italian PRIN PNRR program entitled “Opto-mechanical effects in spin-defects for quantum technologies”, and of the Italian FIS program “Designing Solid-State Spin Qubits”.
Collaborations:
Theory: M. Chan (ANL, USA), J. de Pablo (UChicago, USA), G. Galli (UChicago, USA), F. Gygi (UCDavis, USA), J. Whitmer (U Notre Dame, USA).
Experiment: J. Heremans (ANL, USA), J. Xu (ANL, USA), J. Forneris (UTorino). Computational facilities: CINECA, NERSC (USA), ALCF (USA), OLCF (USA), IBM-Quantum.
References: for further details, please contact mgovoni@unimore.it

Theme of selection (5)

Title: Low temperature experiments for qubit encoding with Molecular Spins
Tutor: Prof. Marco Affronte, Dr. Claudio Bonizzoni
Abstract: Molecular spins hold potential for encoding quantum bits when integrated into planar superconducting microwave resonators [1]. Molecular spins are suitable candidates for: i) encoding spin qubits [2], ii) realizing temporary memories for information [2], iii) implementing prototypes of basic single-qubit gate operations [3] and iv) quantum sensing of magnetic fields [4]. This thesis project aims to develop, implement and test advanced protocols (i.e. microwave and/or radiofrequency pulses sequences) for initializing, manipulating and reading out molecular spin qubits at low temperature, also in combination with machine learning methods [3]. The proposed PhD activity aims at mastering mixed microwave-radiofrequency pulse sequences for quantum control of solid-state qubits and in designing and testing protocols the implementation of two-qubit gate operations or for quantum sensing.
Collaborations: Karlsruhe Institute of Technology (D).
References & Link:
https://www.lowtlab.unimore.it/[1] Adv. Phys. X 3,1435305 (2018)
[2] npj Quantum Inf. 6,68 (2020)
[3] Phys. Rev. Appl. 18, 064074 (2022)
[4] npj Quantum Inf. 10, 41 (2024)

Theme of selection (6)

a) Machine learning for simulation in quantum materials discovery.

b) Quantum algorithms, including quantum machine learning, for the prediction of materials phase equilibria and molecular energies.