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Introduction to algorithms for molecular simulations

Kramář, Martin (2010)

Programs and Algorithms of Numerical Mathematics

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 Schrödinger equation for simple molecular models.

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