Period: Second ECTS: 4
Course contents
Topic 1 Introduction
General remarks about computational methods in condensed matter and biomolecules.
Topic 2 Probability Theory
Basic concepts. Distributions of random variables.
Topic 3 Monte-Carlo Method
Methodology and applications (network models, polymeric chains, coloids).
Topic 4 Molecular Dynamics
Methodology. Calculation of equilibrium properties and applications: simple fluids, discontinuous potentials. Code optimization. Evaluation of dynamical properties. Langevin Dynamics: applications to polymer liquids and coloidal suspensions.
Topic 5 Classical Ineraction Potentials
Foundations. Force fields for biomolecules.
Topic 6 Electronic Structure Methods
Quantum molecular dynamics.
Topic 7 Methods based on localized orbitals
The tight-binding methods. Tight-binding molecular dynamics.
Topic 8 Density Functional Theory
Bibliography
- Applications of the Monte Carlo method in Statistical Physics (Springer, 1984)
- Computer simulation of liquids (Allen y Tildesley, Oxford, 1987)
- Understanding Molecular Simulation (Frenkel y Smit, Academic Press, 1996)
- Observation, Prediction and simulation of phase transitions in complex fluid (Kluwer Academic, 1995)
- Physical Review vol. 159, 98 (1967), L. Verlet
- Monte Carlo Simulations in Statistical Physics (Binder y Heermann, Springer 2010)
- A Guide to Monte Carlo Simulations in Statistical Physics (Landau y Binder, Cambridge 2009)
- Bonding and Structure of molecules and solids, (Pettifor, Oxford 1995).
- Interatomic Potentials for Atomistic Simulations, (A. F. Voter y otros, MRS Bulletin 21 (1996) 17-48).
- Computational Chemistry, (G. H. Grant y W. G. Richards, Oxford U. P. 1995).
- Electronic Structure: Basic Theory and Practical Methods, (Richard M. Martin, Cambridge University Press)
Faculty
Coordinator Rafael Delgado Buscalioni
Email rafael.delgado@uam.es
Website http://dep.ftmc.uam.es/members/name/rafael-delgado-buscalioni/
More info on the course official guide (Guía docente)