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Extended Born-Oppenheimer molecular dynamics
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Applied Material Physics.
2008 (English)In: Physical Review Letters, ISSN 0031-9007, Vol. 100, no 12, 123004- p.Article in journal (Refereed) Published
Abstract [en]

A Lagrangian generalization of time-reversible Born-Oppenheimer molecular dynamics Niklasson et al. [Phys. Rev. Lett. 97, 123001 (2006)] is proposed. The formulation enables the application of higher-order symplectic or geometric integration schemes that are stable and energy conserving even under incomplete self-consistency convergence. It is demonstrated how the accuracy is improved by over an order of magnitude compared to previous formulations at the same level of computational cost. The proposed Lagrangian includes extended electronic degrees of freedom as auxiliary dynamical variables in addition to the nuclear coordinates and momenta. While the nuclear degrees of freedom propagate on the Born-Oppenheimer potential energy surface, the extended auxiliary electronic degrees of freedom evolve as a harmonic oscillator centered around the adiabatic propagation of the self-consistent ground state.

Place, publisher, year, edition, pages
2008. Vol. 100, no 12, 123004- p.
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Other Engineering and Technologies not elsewhere specified
URN: urn:nbn:se:kth:diva-36403DOI: 10.1103/PhysRevLett.100.123004ISI: 000254473800022ScopusID: 2-s2.0-41549099103OAI: diva2:430714
QC 20110712Available from: 2011-07-12 Created: 2011-07-12 Last updated: 2011-07-12Bibliographically approved

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