Argomenti di tesi proposti dal docente.
- Machine Learning for Materials: on-the-fly Machine Learning Force Fields (MD), Bayesian optimization (Potential Energy surfaces), Neural Networks, Generative ML algorithms. Development and application to different area of materials science (charge dynamics, hydrogen diffusion, defects in solids, energy materials)
- High-throughput calculations of optical and magnetic properties
- Quantum Magnetism: prediction of unconventional non-collinear spin ordering using first principles methods, many body techniques and Machine Learning
- Correlated and spin-orbit coupled 2D magnets
- Diagrammatic Quantum Monte Carlo: fundamentals, code development,ML-augmented DiagMC
- Electron-phonon interaction: polaron physics, anharmonic effect in using first principles methods and machine learning force field: bulk and surfaces
- Computational Surface Science and computational single atom catalysis
Ultime tesi seguite dal docente
Tesi di Laurea
- Analisi delle proprietà termiche dei solidi cristallini con la teoria dei fononi armonici e anarmonici
- Calcolo del coefficiente di diffusione dell'idrogeno nel magnesio mediante algoritmi di machine learning
- Calcolo della Struttura a Bande del Silicio
- Diagrammatic Monte Carlo for the Holstein Hamiltonian in the Atomic Limit
- Electronic and Optical Properties of Lead Titanate from Beyond-DFT Methods
- Path-Integral Molecular Dynamics using machine learned potentials for hydrogen diffusion
- Predizione del bandgap nei solidi tramite XGBoost
- Solving the many-body quantum problem with artificial neural networks
- Studio ab initio delle proprietà dinamiche di reticolo di semiconduttori
Tesi di Laurea Magistrale
- Comparison between ARPES and first principles band structure of BaPbO3
- Magnetic properties of 2D Chromium trihalides by first-principles calculations
