Computational Methods in Condensed Matter and Biomolecules

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


  • 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)


Coordinator  Rafael Delgado Buscalioni

More info on the course official guide (Guía docente)