Work

Wave function extended Lagrangian Born-Oppenheimer molecular dynamics

Year: 2010

Type: article

Abstract: Extended Lagrangian Born-Oppenheimer molecular dynamics [A. M. N. Niklasson, Phys. Rev. Lett. 100, 123004 (2008)] has been generalized to the propagation of the electronic wave functions. The technique allows highly efficient first principles molecular dynamics simulations using plane wave pseudopotential electronic structure methods that are stable and energy conserving also under incomplete and approximate self-consistency convergence. An implementation of the method within the plane-wave basis set is presented and the accuracy and efficiency is demonstrated both for semiconductor and metallic materials.

Source: Physical Review B

DOI: 10.1103/physrevb.82.075110

Authors: Peter Steneteg, Igor A. Abrikosov, Valery Weber, Anders M. N. Niklasson

Institutions: Linköping University, University of Zurich, Los Alamos National Laboratory, KTH Royal Institute of Technology

Language: English

Topic: Advanced Chemical Physics Studies

Subfield: Atomic and Molecular Physics, and Optics

Field: Physics and Astronomy

Domain: Physical Sciences

Open Access status: bronze

Funders: U.S. Department of Energy, Göran Gustafssons Stiftelser, Stiftelsen för Strategisk Forskning, Laboratory Directed Research and Development, Los Alamos National Laboratory

OpenAlex ID: W2073164239

FWCI: 2.061

Cites: 34

Cited by: 92

Related to: 10