The Basic Theories of Molecular Dynamics Simulation

Abstract:

Molecular dynamics simulation Refers to multi-body system consisting of atomicnucleusand electrons, solving Newton's equations of motion. Each nucleus is seen as a movement under the combined action of all other nucleus and electrons. By analyzing the force of every particle in the system, classical or quantum mechanical method is used to solve the position and velocity of individual particles in the system for a certain time, and to determine the state of motion of the particle, then to calculate the structure and properties of the system [1]. This paper describes the basic concepts and methods of molecular dynamics which are comprised of inter-atomic potential function like pair potential and multi-body potentials, time integration algorithm and so and.

• Periodical: Applied Mechanics and Materials (Volumes 444-445)
• Pages: 1483-1488
• DOI: https://doi.org/10.4028/www.scientific.net/AMM.444-445.1483
• Online since: October 2013
• Authors: Wen Hai Gai, Ran Guo
• Keywords: Molecular Dynamics (MD) Simulation, Potential Function, Time Integration Algorithm

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