About
Summer School on Atomistic Simulation Techniques for Material Science, Nanotechnology and Biophysics
Location: International School for Advanced Studies (SISSA), Trieste, Italy
Organisers
Undergraduate students in physics or chemistry normally have a solid theoretical background but very little (if any) experience with computer simulations. Moreover, they normally have no idea of the importance of computer simulations in understanding the behavior of real systems.
WEEK 1: Monte Carlo
Introduction on probability theory
Direct sampling
Markov chains
Advanced sampling techniques: reweighting and parallel tempering
Stochastic processes: Wiener processes and Brownian motion
Langevin equation and connection to quantum mechanics
Variational and projection quantum Monte Carlo
WEEK 2: Molecular dynamics
Introduction to molecular dynamics
Integrators
Analyzing a MD trajectory: Computing thermodynamic averages and structural quantities
Constraints
Thermostats and barostats
Pair lists and periodic boundary conditions
Long range forces
WEEK 3: Electronic structure
Basic band theory concepts
Empirical Pseudopotentials
Density Functional Theory
Modern pseudopotentials
Forces, Stress, and structural optimization
How to study a phase transitions (T/P)
How to compute phonons
References
Federico Becca (University of Trieste) - Organiser
Giovanni Bussi (Scuola Internazionale Superiore di Studi Avanzati) - Organiser
Simone Piccinin (CNR-IOM (Trieste)) - Organiser
Angelo Rosa (Scuola Internazionale Superiore di Studi Avanzati (SISSA)) - Organiser