skip to main content

SciTech ConnectSciTech Connect

Title: Generalized extended Lagrangian Born-Oppenheimer molecular dynamics

Extended Lagrangian Born-Oppenheimer molecular dynamics based on Kohn-Sham density functional theory is generalized in the limit of vanishing self-consistent field optimization prior to the force evaluations. The equations of motion are derived directly from the extended Lagrangian under the condition of an adiabatic separation between the nuclear and the electronic degrees of freedom. We show how this separation is automatically fulfilled and system independent. The generalized equations of motion require only one diagonalization per time step and are applicable to a broader range of materials with improved accuracy and stability compared to previous formulations.
Authors:
;  [1]
  1. Theoretical Division, Los Alamos National Laboratory, Los Alamos, New Mexico 87545 (United States)
Publication Date:
OSTI Identifier:
22310740
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Chemical Physics; Journal Volume: 141; Journal Issue: 16; Other Information: (c) 2014 Author(s); Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; ACCURACY; BORN-OPPENHEIMER APPROXIMATION; COMPARATIVE EVALUATIONS; DENSITY FUNCTIONAL METHOD; EQUATIONS OF MOTION; LAGRANGIAN FUNCTION; MOLECULAR DYNAMICS METHOD; SELF-CONSISTENT FIELD; STABILITY