Journal
JOURNAL OF CHEMICAL PHYSICS
Volume 141, Issue 16, Pages -Publisher
AIP Publishing
DOI: 10.1063/1.4898803
Keywords
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Funding
- (U.S.) Department of Energy (DOE) Office of Basic Energy Sciences (FWP) [LANL2014E8AN]
- LANL Laboratory Directed Research and Development Program
- NNSA of the U.S. DOE [DE-AC52-06NA25396]
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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. (c) 2014 Author(s). All article content, except where otherwise noted, is licensed under a Creative Commons Attribution 3.0 Unported License.
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