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most citedCP2K: An Electronic Structure and Molecular Dynamics Software Package -- Quickstep: Efficient and Accurate Electronic Structure Calculations

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Showing 2010 · cond-mat.mtrl-sciShow all

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cond-mat.mtrl-sci2010★ 91 cited

Wavefunction extended Lagrangian Born-Oppenheimer molecular dynamics

Peter Steneteg, Igor A. Abrikosov, Valery Weber +1

Extended Lagrangian Born-Oppenheimer molecular dynamics [Niklasson, Phys. Rev. Lett. 100 123004 (2008)] has been generalized to the propagation of the electronic wavefunctions. The…