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Mauro FERRARIO
Professore Ordinario
Dipartimento di Scienze Fisiche, Informatiche e Matematiche sede ex-Fisica
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Insegnamento: Atomistic simulation methods
Physics - Fisica (Offerta formativa 2022)
Obiettivi formativi
Expose students to a range of first principles simulation methods in computational materials science.
Acquire knowledge and experience in using first principles methods to simulate and understand materials properties that are accessible with vibrational, electron, or spin spectroscopies.
Acquire experience in using appropriate technical language and mathematical formalism to describe computational methods in materials science.
Engage in electronic structure calculations of molecules and materials, highlighting the use of modern computing platforms to enable modeling of complex phenomena at large scales.
Develop proficiency in making effective use of the diverse landscape of emergent (exascale) and future (quantum) computing architectures to carry out simulations of materials properties.
Prerequisiti
Basic knowledge of numerical calculus, linear algebra, classical and quantum mechanics. Prior programming experience with python, familiarity with Linux/bash or with quantum computers are useful but not required.
Programma del corso
The course provides lectures and hands-on training in atomistic simulation methods. The hour repartition provided below is purely indicative, as it can vary during the course depending on the feedback and interests of students.
Simulation of vibrational properties [1.5 CFUs/12 Hours]
- Review of Density Functional Theory (DFT): electronic Hamiltonian & Bloch functions
- Transition state theory, minimum energy path with the nudged elastic band method
- Introduction to First Principles Molecular Dynamics (FPMD), integration schemes
- FPMD in the presence of electric fields: linear response theory, theory of polarization, Wannier functions, vibrational spectroscopy (Infrared & Raman)
- Rare events, metadynamics
- Hands-on: FPMD, analysis of FPMD trajectories
Simulation of electronic properties [1 CFUs/8 Hours]
- Electronic structure beyond DFT: hybrid functionals, many-body perturbation theory (GW, electron-phonon)
- Hands-on: simulation of photoelectron spectroscopy, band offsets
Simulation of optical properties [1 CFUs/8 Hours]
- Neutral excitations: constrained DFT, TDDFT & BSE
- Review of quantum chemistry methods: coupled cluster, configuration interaction
- Quantum embedding theories
- Excited state potential energy surfaces
- Hands-on: simulation of optical absorption
Calculation of properties of defects in semiconductors [1 CFU/8 Hours]
- Formation & stability
- Electronic & spin properties
- Radiative & non-radiative recombination
- Hands-on: simulation of photoluminescence spectroscopy
Quantum computing for atomistic simulations [1.5 CFUs/12 Hours]
- Quantum circuits, qubit gates & algorithms, quantum simulators & quantum computers
- Hands-on: calculation of the electronic structure of molecules & materials using IBM quantum computers
Metodi didattici
The course will primarily be in a lecture format. Several classes will be split between a lecture format incorporating hands-on practical computing exercises and examples. Hands-on immersive praxis, mostly using electronic notebooks, will introduce students to the efficient use of several computational resources such as pre-exascale and quantum computers, with the goal of providing them with the confidence and expertise to independently use these tools. Active participation is strongly encouraged. Students should bring their own laptop to class for use in the hands-on programming exercises. Students with learning disabilities should timely contact the instructor in order to ensure that accommodations are implemented to ensure equitable access to the class. According to the evolution of the coronavirus pandemic lectures/practical may be delivered remotely to comply with the restrictions of social distancing.
Testi di riferimento
The instructor will share notes.
Verifica dell'apprendimento
During the oral exam the student will discuss a written report of a numerical modeling project and will address questions related to the topics taught in class. The project will be chosen by the student from a given set of problems and will be autonomously developed by each student.
According to the evolution of the coronavirus pandemic, exams may be carried out online to comply with the restrictions of social distancing.
Risultati attesi
At the end of the course the student will have acquired/developed
1. Knowledge and understanding:
Knowledge of first principles molecular dynamics simulation approaches for atomistic systems.
Knowledge of electronic structure methods beyond density functional theory.
2. Ability to apply knowledge and understanding:
Basic programming ability to develop and execute a first principles computer codes to simulate atomistic models using exascale and quantum computers.
3. Autonomy of judgment:
Ability to analyze and autonomously choose the appropriate numerical approach for modelling one of the proposed physical problems.
4. Communication skills:
Ability to write scientific reports and talk about both the setup and the results of numerical simulation experiments.
5. Learning skills:
Ability to further learn and develop, autonomously, theoretical modelling skills using advanced computational physics approaches.