Journal
PHYSICAL REVIEW B
Volume 82, Issue 7, Pages -Publisher
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.82.075110
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Funding
- Swedish Foundation for Strategic Research (SSF) via the Strategic Research Center MS2E
- Goran Gustafsson Foundation for Research in Natural Sciences and Medicine
- U.S. Department of Energy
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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 selfconsistency 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.
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