QUANTUM MECHANICAL APPROVAL OF POTENTIAL TEMPERATURE DEPENDENCE IN MOLECULAR DYNAMICS METHOD

  • Yuri Sergeevich Nagornov
  • Andrei Valerevich Katc

Abstract

The article examines a new approach to the choice of interatomic interaction forces in the simulation of condensed media by the method of molecular dynamics, based on selection of the pair potential in the form of slightly varying function of temperature. We propose a quantum-mechanical approval of the method and calculations of parameters of stoichiometric uranium dioxide.
Section
Technical Sciences