Temperature-dependent potentials for molecular dynamics

Alexander I. Melker; Alexandre A. Ivanov

doi:10.1117/12.375421

25 January 2000 Temperature-dependent potentials for molecular dynamics

Alexander I. Melker, Alexandre A. Ivanov

Proceedings Volume 4064, Third International Workshop on Nondestructive Testing and Computer Simulations in Science and Engineering; (2000) https://doi.org/10.1117/12.375421
Event: Third International Workshop on Nondestructive Testing and Computer Simulations in Science and Engineering, 1999, St. Petersburg, Russian Federation

Abstract

In this contribution we report on a method of incorporating electronic degrees of freedom into interatomic interactions. The method leads to new temperature dependent potentials which are obtained on the basis of synthesis of quantum and statistical mechanics. The method allows to model temperature dependent processes such as phase transitions, deformation at different temperature, self-organization.

Citation Download Citation

Alexander I. Melker and Alexandre A. Ivanov "Temperature-dependent potentials for molecular dynamics", Proc. SPIE 4064, Third International Workshop on Nondestructive Testing and Computer Simulations in Science and Engineering, (25 January 2000); https://doi.org/10.1117/12.375421

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