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Article

Kramář, Martin
Introduction to algorithms for molecular simulations. (English). In: Chleboun, J., Přikryl, P., Segeth, K. and Šístek, J. (eds.): Programs and Algorithms of Numerical Mathematics. Proceedings of Seminar. Dolní Maxov, June 6-11, 2010. Institute of Mathematics AS CR, Prague, 2010. pp. 119-124
MSC: 35Q41, 70F99
Keywords:
molecular dynamics; Schrödinger equation
Summary:
In the first part of the paper we survey some algorithms which describe time evolution of interacting particles in a bounded domain. Applications to macroscale as well as microscale are presented on two examples: motion of planets and collision of two bodies. In the second part of the paper we present solution to stationary Schr\"{o}dinger equation for simple molecular models.
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