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Wave function extended Lagrangian Born-Oppenheimer molecular dynamics
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Applied Material Physics.
2010 (English)In: Physical Review B. Condensed Matter and Materials Physics, ISSN 1098-0121, E-ISSN 1550-235X, Vol. 82, no 7, 075110- p.Article in journal (Refereed) Published
Abstract [en]

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.

Place, publisher, year, edition, pages
2010. Vol. 82, no 7, 075110- p.
National Category
Physical Sciences
URN: urn:nbn:se:kth:diva-26869DOI: 10.1103/PhysRevB.82.075110ISI: 000280758500002ScopusID: 2-s2.0-77957587471OAI: diva2:373692
QC 20101201Available from: 2010-12-01 Created: 2010-11-29 Last updated: 2010-12-01Bibliographically approved

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