Wavefunction extended Lagrangian Born-Oppenheimer molecular dynamics

Details Wavefunction extended Lagrangian Born-Oppenheimer molecular dynamics Wavefunction extended Lagrangian Born-Oppenheimer molecular dynamics

2010-06-14

arxiv.org/abs/1006.2710v1

Physics

Condensed Matter

Materials Science

6 pages, 3 figures

Scientific paper

10.1103/PhysRevB.82.075110

Extended Lagrangian Born-Oppenheimer molecular dynamics [Niklasson, Phys. Rev. Lett. 100 123004 (2008)] has been generalized to the propagation of the electronic wavefunctions. 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 planewave basis set is presented and the accuracy and efficiency is demonstrated both for semi-conductor and metallic materials.

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