Molecular modelling of matter course

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BCAM is organizing a course on Molecular Modelling of Matter.

Molecular modeling of matter:

what can we do now, and in the near future?

28 March – 1 April 2011 from 11:00 to 13:00
Bizkaia Technology Park, Building 500
E-48160 Derio (Spain)
Telephone +34 946 567 842

This course will provide an introduction to modeling at the electronic, atomistic and meso-scales of matter. Computational quantum mechanical methods, with some emphasis on density functional theory, will be discussed in the beginning of the course, followed by a more detailed treatment of molecular simulation methods (molecular dynamics and Monte Carlo) based on numerical solution of the equations of semi-classical statistical
mechanics.

Lecturers

Prof. Keith Gubbins and Prof. Jesús M. Ugalde

Programe

1. Quantum mechanical methods. Introduction, Hartree-Fock approximation, electron correlation, density functional theory. [Prof. Ugalde]
2. Introduction to atomistic simulation methods. Molecular dynamics simulation methods. Finite difference algorithms. Constraint molecular dynamics. [Prof. Gubbins]
3. 3. Semi-classical statistical mechanics. Canonical, Microcanonical and Grand Canonical ensembles. Monte Carlo method, Canonical ensemble. [Prof. Gubbins]
4. Monte Carlo method in the Grand Canonical and Isobaric ensembles. [Prof. Gubbins]
5. Coarse graining and meso-scale methods. Lattice Monte Carlo. Brownian dynamics. Dissipative particle dynamics. [Prof. Gubbins]

More details

Course.pdf