Selection 1 and 4 — proposed theoretical themes 2023

  • Title: Spectroscopy fingerprints of defects in graphene by atomistic simulations combined to machine learning techniques.
    Tutor: Prof. Alice Ruini.
    Abstract: Drag reduction in automotive and aeronautical components is a key sustainability strategy to improve efficiency, reduce energy consumption and cut greenhouse gas emissions. In this thesis project, we will leverage state-of-the-art ab initio atomistic simulations and multi-scale approaches to tackle the potential low-drag and self-cleaning properties of graphene-based coatings. We plan to address the key aspect related to defect formation and damage in presence of the substrate, by performing state-of-the-art theoretical spectroscopies for defective graphene which will also allow an experimental validation of the defect statistics and morphology predicted by the simulations. We also plan to exploit these results in combination with the development of machine learning and high-throughput techniques to solve inverse problems, i.e. going from simulated spectra to defect configurations. This activity will benefit by well‐established collaborations with (inter)national theoretical and experimental groups, in particular within the PNRR initiatives where we are actively involved, such as Centro Nazionale Centro Nazionale di Ricerca in “High Performance Computing, Big Data e Quantum Computing”.
    Collaborations: Deborah Prezzi (CNR-NANO), Daniele Dragoni (Leonardo SpA), Eleonora Luppi (Univ Sorbonne, Paris).
    References:
    For further details, please contact alice.ruini@unimore.it
  • Title: Development and exploitation of advanced methods in electronic structure theory.
    Tutor: A. Ruini (tutor, UniMoRe), E. Molinari (UniMoRe), A. Ferretti (CnrNano), D. Varsano (CnrNano).
    Abstract: The field of first principles electronic structure simulations is rapidly evolving spurred on the one side by the advances in experimental capabilities, and by the opportunities opened by exascale and high performance computing (HPC), or Quantum computing, on the other. In this scenario, the hierarchy of spectral methods [1] based on the many-body Green’s function theory is particularly appealing to address both total energies and spectroscopc quantities. Moving from DFT and climbing this hierarchy is the overarching theme of this Thesis. In particular, a list of subject includes: (i) the development, implementation, and assessment of beyond-GW and vertex-corrected self-energies from many-body perturbation theory (MBPT) [2]; (ii) the extension of existing approaches [3] to study linear response properties (e.g. the dynamical Bethe-Salpeter equation); (iii) the development and exploitation of dynamical potentials (obtained e.g. via ad hoc Sham-Schulter-like equations) in self-consistent computational schemes [4]; (iv) the possibility of including environment effects in MBPT methods using embedding theory.
    [1] doi: 10.1038/s41563-021-01013-3
    [2] J. Chem. Theor. Comput. 18, 3703–3717 (2022). doi: 10.1021/acs.jctc.2c00048
    [3] Phys. Rev. B 104, 115157 (2021). doi: 10.1103/Phys-RevB.104.115157
    [4] Phys. Rev. Res. 4, 013242 (2022). doi:10.1103/PhysRevResearch.4.013242
    Collaborations: Prof. N. Marzari’s group at EPFL, Lausanne, CH; Dr. P. D’Amico, Dr. C. Cardoso, CnrNano, IT.
    References: For further details, please contact alice.ruini@unimore.it
  • 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 (even through analytical models) in collaboration with experimental groups. Simulating these materials might pose several interesting challenges associated with the interplay between electronic correlations, van-der-Waals interactions, and spin-orbit coupling. Methodological developments can thus be also expected.
    Collaborations: Theory: Prof. Nicola Marzari (EPFL, Switzerland), Dr Silvia Picozzi (SPIN-CNR, Chieti), Dr Antimo Marrazzo (UniTs). Exp: Prof. Alberto Morpurgo (U. Geneva, Switzerland).
    References:
    NPJ 2D Materials and Applications (2022)
    Phys. Rev. Research 2, 012063(R) (2020)
    Nature Nanotechnology 14, 408 (2019)
    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 one-dimensional materials by extending an approach recently put forward in two dimensions [Phys. Rev. X 11, 041027 (2021)], possibly including the effect of screening from free carriers in the system. The approach can then be applied to efficiently interpolate phonon frequencies and electron-phonon coupling over dense grids. Alternatively (or in addition), the project aims at building on top of the above developments a model to combine the response of different low-dimensional materials (1D or 2D) to account for remote screening/electron-phonon coupling without the need for direct expensive calculations of the heterostructure.
    Collaborations: Dr Thibault Sohier (CNRS Montpellier, France), 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: Plasmons and ferroelectricity in bilayer Td-MoTe2.
    Tutor: Prof. E. Molinari, Dr.M. Rontani and Dr. D. Varsano (CNR-NANO).
    Abstract: We propose to investigate a remarkable two-dimensional semimetal, bilayer MoTe2, which exhibits simultaneous superconductivity and ferroelectricity---two kinds of order that are usually incompatible and whose microscopic origin is here unknown. Since evidence suggests that electron-hole correlations play a relevant role, we will first determine the equilibrium structure of the bilayer from first principles, and then find out the neutral collective excitations (excitons/plasmons) by solving their (Bethe-Salpeter) equation of motion. This will allow us to assess whether ferroelectricity is of purely electronic origin or derives from ion displacements, as well as to gain insight into the unconventional mechanism driving superconductivity.
    Collaborations: Claudia Cardoso and Andrea Ferretti (CNR-NANO); experimental teams: David Cobden (Univ Washington), Hope Bretscher (Univ Columbia), Peter Abbamonte (Univ Illinois Urbana-Champaign).
    References & links:
    [1] Jindat et al., Nature 613, 48 (2023).
    [2] Group website: https://excitonic-insulator.nano.cnr.it/.
  • Title: Continuous-time and discrete-time quantum walks for quantum estimation theory.
    Tutor: Prof. Paolo Bordone, Prof. Matteo G.A. Paris (UniMi).
    Abstract: Quantum walks (QWs) are a resource for several tasks in quantum technology, including quantum search algorithms and universal quantum computation. Due to their mathematical formulation and their connection with quantum information, QWs are also suitable for quantum estimation theory and quantum metrology. In these research areas the main focus is on the time evolution of systems guided by one or more unknown parameters, which can be estimated through measurement of variables that depend on it. The two main quantities to assess in this research area are the Fisher Information (FI) and the Quantum Fisher Information (QFI). The amount of information theoretically achievable through a measurement is expressed by the Quantum Fisher Information, while the actual information extracted by the classical Fisher Information. Starting from quantum walks models and from the concepts of FI and QFI just for pure states and concerning a single parameter, we intend to generalize them in the case of different physical models such as mixed states and for multiparameter estimation.
    Collaborations: Università degli Studi di Milano.
    References:
    International Journal of Quantum Information, vol. 7, no. supp01, pp. 125–137, 2009.
    Physical Review A, 102, 042214, 2020.
    Physics Letters A, vol. 384, no. 12, p. 126311, 2020.
    Physical Review E, 104, 014136, 2021
  • Title: Semiconductor Quantum Dot devices for Quantum Computation.
    Tutor: Prof. Paolo Bordone, Dott. Filippo Troiani (CNR Nano), Dott. Andrea Bertoni (CNR Nano).
    Abstract: Silicon Quantum Dots (QDs) are a promising platform for the implementation of spin qubits in semiconductor solid state systems. High fidelity has been reached for all fundamental operations, including single- and two-qubit gates, as well as state initialization and readout. We focus on holes states in the valence band of Silicon, which show a strong spin-orbit coupling and allow for an all-electric manipulation of the qubit. So far we have studied the interplay between the electrostatic confinement of single and double QDs and the band composition of the hole ground- and first-excited states. We analyzed the possibility of exploiting the qubit as a quantum sensor of the electrostatic environment, by means of the quantities that determine the time-evolution of the qubit under external signals. A fundamental step forward will be to study the implementation of a universal set of quantum gates, not only for any number of qubits, but also in the scope of generalizing the computational unit to higher dimensions.
    Collaborations: CNR Nano.
    References:
    Phys. Rev. Applied 16, 054034 (2021).
    IEEE Electron Device Letters 40, 1 (2019)
    Phys. Rev. B 104, 035302 (2021)
    arXiv:2303.07161v1 (submitted)
  • Title: Designing spin-defects with quantum characteristics for quantum information technologies.
    Tutor: Dott. Marco Govoni.
    Abstract: The goal of this program is to study solid-state spin-defects as optical emitters for quantum information science (quantum communication, computing, and nanoscale sensing), with quantum states that are both robust and easily controllable with light. Electrons bound by a point-defect to a region on the order of a single lattice constant in semiconductors can be regarded as analogues of atomic systems in an effective vacuum, with spin and optical properties that are determined by the interplay between the defect and its host local environment. So far, the NV center in diamond has represented the most studied prototypical example of an isolated quantum system embedded within a solid-state lattice, with proven room temperature operability. Several candidate defects and host materials are under scrutiny to realize solid-state single-photon emitters with an optical interface in the telecom range, using materials that possess a scalable fabrication process, and exhibiting long coherence times for improved quantum functionality. Computational models based on first-principles numerical simulations offer the opportunity to accelerate the examination of candidate materials and understand the factors that can be controlled to generate quantum characteristics. Key science questions that will guide this research include: How does the local environment surrounding the defect site influence its spin-polarization? What factors can be controlled to generate optimal quantum functionalities? Can we alter the strengths of the fundamental physical interactions between the defect and the host to access new or unusual behaviors? The student will use electronic structure methods to understand the physical processes underlying the optical, spin, and thermodynamical properties of spin-defects in semiconductors. The proposed research will leverage leadership computing facilities and experimental collaborations in EU and USA.
    Collaborations: Theory: R. Bianco (Unimore), A. Calzolari (CNR-Nano), M. Chan (ANL, USA), J. de Pablo (UChicago, USA), M. Ferrario (Unimore), G. Galli (UChicago, USA), M. Gibertini (Unimore), F. Gygi (UCDavis, USA), I. Marri (Unimore), O. Pulci (U Tor Vergata), J. Whitmer (UNotreDame, USA). Experiment: R. Dell’Anna (Fondazione Bruno Kessler), J. Forneris (UniTo), J. Heremans (ANL, USA), L. Pereira (KU Leuven, Belgium), Z. Siketić (RBI, Croatia). Computational facilities: CINECA, NERSC (USA), ALCF (USA), OLCF (USA).
    References & links:
    [1] https://doi.org/10.1038/s41524-022-00928-y
    [2] https://doi.org/10.1103/PhysRevMaterials.5.084603
    [3] https://doi.org/10.1039/D0CP04585C
    [4] https://doi.org/10.21105/joss.02160
    [5] https://doi.org/10.1038/s41563-018-0192-4
    [6] https://doi.org/10.1103/PhysRevMaterials.2.124002
    [7] https://doi.org/10.1103/PhysRevMaterials.1.075002
    [8] https://doi.org/10.1038/srep20803
  • Title: Extending the scope of first principles spectroscopy with method and algorithmic development.
    Tutor: Dott. 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 density matrix perturbation theory, where the dielectric screening is evaluated from first principles with a finite field method or approximated by machine learning models. 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: A. Ferretti (CNR-Nano), G. Galli (UChicago, USA), S. Pittalis (CNR-Nano), O. Pulci (U Tor Vergata). Experiment: J. Forneris (UniTo), J. Heremans (ANL, USA), J. Xu (ANL, USA). Computational facilities: CINECA, NERSC (USA), ALCF (USA), OLCF (USA), IBM-Quantum.
    References & links:
    [1] https://doi.org/10.1021/acs.jctc.2c00241
    [2] https://doi.org/10.1021/acs.jctc.2c01119
    [3] https://doi.org/10.1021/acs.jctc.2c00240
    [4] https://doi.org/10.1038/s43588-022-00279-0
    [4] https://doi.org/10.1039/D1SC00503K
    [5] https://www.nature.com/articles/s41524-021-00501-z
    [6] https://doi.org/10.1038/s41524-020-00353-z
    [7] https://doi.org/10.1103/PhysRevLett.122.237402
    [8] https://doi.org/10.1021/ct500958p
  • Title: Electron-phonon coupling beyond the linear regime.
    Tutor: Dott. Raffaello Bianco.
    Abstract: The linear coupling between phonons and electrons provides the fundamental approach for computing, from first principles, the contribution of the interaction between nuclei and electrons to the properties of materials. However, in certain materials, such as superconductors, doped manganites, halide perovskites, and quantum paraelectrics, there is evidence of nonlinear coupling between eletrons and atomic displacements playing a significant role. These observations have sparked interest in exploring new avenues to accurately model and predict the electrical-transport properties of such materials. Building upon a novel approach presented in [1], this project will focus on studying the electrical transport properties of materials where the current approaches based on linear electron-phonon coupling fail to reproduce the experimental results. The project will involve methodological developments, numerical implementations, and applications to calculate materials' properties.
    Collaborations: Prof. Ion Errea (UPV/EHU, Spain), dott. Dino Novko (IoP, Croatia).
    References:
    [1] https://arxiv.org/abs/2303.02621
  • Title: Efficient inclusion of quantum and anharmonic effects in nuclei dynamics’ calculations.
    Tutor: PDott. 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: Plasmonics in 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 plasmonic applications, as alternative to standard noble metals. The main goal is unravelling the role of structural disorder on the plasmonic response of the promising systems and the implementation of these materials in prototypical devices (such as gas sensors). The activity will benefit by well‐established collaborations with (inter)national theoretical and experimental groups, also within the PNRR initiative (HPC center) and PRIN2022 program.
    Collaborations: Dott.ssa Stefania Benedetti (CNR-NANO), Michele Ortolani (Univ. La Sapienza, Roma).
    References & links: For further details and references see http://amuse.nano.cnr.it or contact arrigo.calzolari@nano.cnr.it
  • Title: Real-life metal-oxides for electronics and neuromorphic computing.
    Tutor: Dr. Arrigo Calzolari (CNR-NANO) and Prof. Alice Ruini (FIM, UniMoRe).
    Abstract: Development of disruptive technology requires the simultaneous materials and device co-design. This call for a description of materials not described as ideal perfect entities, but rather that includes complex effects such as off-stoichiometry, disorder, interfaces, contacts, growth conditions, environments, etc. The aim of this thesis is to provide microscopic theoretical understanding of the characteristics (e.g. defects/ion diffusion) that drive the electrical properties of advanced metal-oxides used in electronic devices and/or memristors for neuromorphic computing. The activity will benefit by well‐established collaborations with (inter)national theoretical and experimental groups.
    Collaborations: Enrico Della Gaspera (RMIT, Melbourne AU), Luca Larcher (Applied. Materials Italia).
    References & links :
    For further details and references see http://amuse.nano.cnr.it or contact arrigo.calzolari@nano.cnr.it
  • Title: Aspects of Wilson loops in various dimensions.
    Tutor: Prof. Diego Trancanelli.
    Abstract: Gauge theories describe fundamental interactions at the microscopic scale. They most efficiently apply whenever the interaction strengths are small enough, but interesting phenomena emerge from collective behavior of strongly correlated microscopic degrees of freedom, a challenge for analytical predictions of quantum effects. This project will be concerned with the interplay between strongly coupled gauge theories and their dual holographic description within the Anti de Sitter/Conformal Field Theory (AdS/CFT) correspondence. This will be achieved by considering Wilson loops, an important class of physical observables at the crossroads of the correspondence.
    Collaborations: N. Drukker (King’s College London), L. Griguolo (Parma), S. Penati (Bicocca), D. Seminara (Firenze).
    References & links:
    https://arxiv.org/abs/1910.00588
    https://arxiv.org/abs/2305.01647
  • Title: Machine-learning aided spectroscopic investigation of materials and interfaces for next generation batteries.
    Tutor: Elisa Molinari, Deborah Prezzi.
    Abstract: The thesis will focus on two central problems for future batteries: Understanding and controlling the microscopic phenomena that induce electrodes degradation, and finding substitutes for critical material constituents. Core-level spectroscopies, enabling the investigation of the chemical state and bonding around a target atomic site, are valuable tools for ex situ and operando investigation of materials changes upon cycling. Within the framework of European and national collaborations, we plan to address the ab initio simulation of core-level and valence spectroscopies, with focus on prototypical interfaces and interphases for and beyond Li-based chemistries. We plan to take advantage of machine learning approaches, and combine direct first principles calculations of spectra with surrogate models based on density-related descriptors to obtain a direct end-to-end prediction of spectra from structures.
    Collaborations: EPFL - Ecole Polytechnique Fédérale de Lausanne, COSMO group (M Ceriotti, F Grasselli); University of Rome La Sapienza (MG Betti, C Mariani); CEA Grenoble (Sandrine Lyonnard) and other partners of the Big-Map project (both academic and industrial).
    References:Big-Map project and related forthcoming activities: www.big-map.eu.
  • Title: Exciton dynamics.
    Tutor: Prof. Guido Goldoni
    Abstract: The project will approach fundamental problems in electron-hole pairs - aka excitons - driven by external stationary or time-dependent electric and/or magnetic fields. Driven exciton dynamics is the functioning principle of a new electronic paradigm called excitonics. Unlike in conventional electronic circuits, in excitonic transistors optical signals are converted to excitons–bound electron-hole pairs which can be processed with specific signal processing techniques. When exciton pairs recombine (which can be externally induced), they emit a photon at the output of the circuit. Exciton dynamics can be studied by the exact (but very CPU and memory intensive) numerical solution of the time-dependent two-particle Schrödinger equation, but in certain regimes new self-energy methods have been demonstrated by our group. Such beyond-mean-field methods retain the fundamental internal dynamical process of the exciton but are orders-of-magnitude less numerically intensive and can be exploited in nano-device engineering as well as in extensive fundamental studies.
    In this thesis we will investigate a open problems in excitronics, including 2D materials and/or topological effects which involves numerical development, material modelling, and the study of fundamentals physical processing which determine exciton dynamics.
    Collaborations: A. Bertoni (CNR-NANO, theory).
    References:
    Physical Review B 94 (12), 12541.
    Physical Review B 93 (19), 195310.
    Physical Review B 98 (16), 165407.
  • Title: Radial heterostructures: nano-materials for the next generation nano-opto-electronics.
    Tutor: Prof. Guido Goldoni
    Abstract: Nanowires - long and narrow prismatic nano-crystals, similar to nanoscale needles - are an innovative platform which allow to build an entirely new and vast range of heterostructures, composite epitaxial nanomaterials modulated both along and radially to the nanowire axis. Nanofabrication techniques allow to tailor the electronic properties of nanowires to a high degree, opening to a wide range of application in nano-opto-electronics. At the same time, the electronic system is confined to new topologies, opening to new quantum phenomena and applications in quantum technologies.
    The Ph.D. fellow shall develop and apply state-of-the-art numerical methods to a k.p description of the electronic states to study the electronic states, optical excitations and excitonic instability in different classes of radial heterostructures, with an emphasis on implications for spintronics and quantum technologies. The fellow will acquire a working knowledge in advanced modelling of nano-materials and simulative methods in quantum nano-devices, as well as high performance computational techniques to write software exploiting parallel architectures.
    Collaborations: A. Bertoni (CNR-NANO, theory), F. Rossella (UNIMORE-FIM, experiments), P. Wójcik (Univ. Krakov, theory).
    References:
    Phys Rev B 105, 245303 (2022).
    Phys Rev B 103, 085434 (2022).
    Nano Res. 12, 2842 (2019).
    App Phys Lett 114, 073102 (2019).
  • 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, namely Second-Harmonic Generation (SHG), Linear Electro-Optic Effect (LEO), and Electric-Field Induced Second-Harmonic Generation (EFISH), in the soft x-ray wavelength range for the characterization of surfaces and interfaces. The exploration of these processes has been experimentally limited due to the lack of light sources with sufficient intensity and coherence.
    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. This project aims to provide a powerful new 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/s11734-022-00677-5Phys. Rev. Lett. (2018) https://doi.org/10.1103/PhysRevLett.120.023901Phys. Rev. Lett. (2021) https://doi.org/10.1103/PhysRevLett.127.096801For further details, please contact elena.degoli@unimore.it
  • Title: Theoretical modeling of Coulomb driven non-radiative recombination mechanisms.
    Tutor: Prof. Ivan Marri, Dr. 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.
  • Title: Using experimental data to devise a coarse-grained force field for proteins: A machine learning approach.
    Tutor: Prof. Ciro Cecconi, Dr. Alessandro Mossa, Dr. Giorgia Brancolini
    Abstract: If systems are too large for atomistic simulations, it is often a good idea to resort to coarse-grained models. The goal of this project is to design a novel procedure that takes advantage of machine learning algorithms to create a coarse-grained force field trained on both all-atom simulations and single-molecule optical tweezers experiments. Besides methodological aspects, the focus is on reconstructing the folding/unfolding dynamics of proteins, and its biological implications.
    References & links:
    - P Mehta, et al. Physics Reports 810: 1, doi:10.1016/j.physrep.2019.03.001
    - S Kmiecik, et al. Chem. Rev. 116: 7898, doi:10.1021/acs.chemrev.6b00163
    - P O Heidarsson, C Cecconi (2021), Essays Biochem. 65(1):129-142. doi:10.1042/EBC20200024.
    - G Brancolini, V Tozzini (2019), Curr Opin Coll Int Sci. 41:66-73, https://doi.org/10.1016/j.cocis.2018.12.001