This would be the 5th edition of this summer school, which has been well received by the undergraduate and early stage PhD students. Indeed every year we received more that 120 applications, with about 25 of them being accepted.
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. While there are many schools targeting young students/researchers who are already experienced in the field, this activity still represents a unique opportunity to provide a comprehensive introduction to atomistic simulations without any pre-requisite.
The purpose of this School will be threefold: (i) providing undergraduate students with a basic but detailed overview of the theoretical foundations of computer simulations of molecular systems, with a focus on molecular dynamics, Monte Carlo and electronic structure methods; (ii) giving an overview of the domains of interesting applications; (iii) providing the basics for running in practice a simple simulations using molecular dynamics and Monte Carlo, as well as electronic structure calculations.
At the end of the school the students should have a clear idea of the importance of computer simulations; should be aware of the problems that are still open and are at the center of current research effort; should have the capability of writing a code for performing a simple simulation or an analysis.
WEEK 1: Monte Carlo
Introduction on probability theory
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
Analyzing a MD trajectory: Computing thermodynamic averages and structural quantities
Thermostats and barostats
Pair lists and periodic boundary conditions
Long range forces
WEEK 3: Electronic structure
Basic band theory concepts
Density Functional Theory
Forces, Stress, and structural optimization
How to study a phase transitions (T/P)
How to compute phonons
How to model rare avents
Interested applicants should apply directly through the form available at the school web site: