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APPLICATION NOW CLOSED
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.
Thus, the purpose of this School will be threefold: (i) providing undergraduate students with a basic but detailed overview of the theoretical basis of computer simulations of molecular systems, with a focus on molecular dynamics and electronic structure methods; (ii) giving an overview of the domains of interesting applications; (iii) providing
the basis for running in practice a simple molecular dynamics simulation and a simple electronic structure calculation.
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.
The topics that will be covered during the school will be the following:
(i) Molecular dynamics and Monte Carlo:
1) Model systems and interaction potentials: from simple liquids, to solid state physics, to biomolecules.
2) Sampling from different ensembles (NVT, NPT, NVE, etc)
3) Computing observables and time correlation functions, structural properties, etc.
4) Molecular dynamics (integrators, thermostats, pair lists, constraints)
5) Monte Carlo: the Metropolis algorithm, importance sampling
(ii) Electronic structure methods:
1) Density functional theory and wavefunction methods.
2) Basis sets: plane waves and localized basis sets
3) Structural optimization and ab initio molecular dynamics
4) Electronic properties (charge density, bond structure, excitation spectrum, etc.)
(iii) Advanced topics:
1) Simulating chemical reactions and phase transitions: enhanced sampling techniques.
2) Mixed classical-quantum simulations of drug/target complexes
4) Quantum Monte Carlo
5) Coarse-grained simulations of biological systems