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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.
 [1] ;  [1]
  1. Los Alamos National Lab. (LANL), Los Alamos, NM (United States). Theoretical Division.
Publication Date:
Grant/Contract Number:
AC52-06NA25396; FWP#LANL20101053
Published Article
Journal Name:
Journal of Chemical Physics
Additional Journal Information:
Journal Volume: 141; Journal Issue: 16; Journal ID: ISSN 0021-9606
American Institute of Physics (AIP)
Research Org:
Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
Sponsoring Org:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
Country of Publication:
United States
molecular dynamics; Lagrangian mechanics; equations of motion; ground states; potential energy surfaces
OSTI Identifier:
Alternate Identifier(s):
OSTI ID: 1212192; OSTI ID: 1416453