Students will acquire general knowledge of the most important methods for simulations of multiparticle systems and, according to their diploma thesis topic, they will focus on one of the four main areas: a) molecular dynamics methods (microcanonical and canonical ensembles, numerical integration of equations of motion), b) classical Monte Carlo methods (canonical, microcanonical, isothermal-isobaric, and grandcanonical MC methods), c) quantum Monte Carlo methods (variational, diffusion, and path-integral MC methods), and d) dynamical simulations (quasiclassical trajectory methods for adiabatic as well as non-adiabatic molecular dynamics, and quantum decoherence).
Literature
• Allen, M.P., Tildesley, D.J. Computer Simulations of Liquids. Oxford Science Publications, Oxford 1989, ISBN 0-19-855645-4.
Advised literature
• Dimov, I.T. Monte Carlo Methods for Applied Scientists, World Scientific, Singapore 2008, ISBN 978-981-02-2329-8.
• Hammond, B.L., et al. Monte Carlo Methods in Ab Initio Quantum Chemistry, World Scientific, Singapore 1994, ISBN 981-02-0322-5.
• Grotendorst, J., et al. (Eds.) Quantum Simulations of Complex Many-Body Systems, NIC Series Vol. 10, Juelich 2002, ISBN 3-00-009057-6.