Stochastic molecular dynamics in simulations of metalloid impurities in metals Academic Article uri icon

abstract

  • A hybrid approach is described, which combines stochastic classical molecular dynamics and first-principles density functional theory to model the atomic structure and properties of large solid-state systems. The stochastic molecular dynamics using generalized simulated annealing (GSA) is based on nonextensive statistical mechanics and thermodynamics. Examples of applications are given on metalloid impurities in metals. © 2001 John Wiley & Sons, Inc. Int J Quantum Chem, 2001

publication date

  • August 8, 2001