156 citations · 1k across the 39 of their papers we have counts for
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physics.chem-ph2013★ 17 cited
Extended Lagrangian Born-Oppenheimer molecular dynamics in the limit of vanishing self-consistent field optimization
Petros Souvatzis, Anders M. N. Niklasson
We present an efficient general approach to first principles molecular dynamics simulations based on extended Lagrangian Born-Oppenheimer molecular dynamics in the limit of vanishi…
physics.comp-ph2013
Accelerated density matrix expansions for Born-Oppenheimer molecular dynamics
Emanuel H. Rubensson, Anders M. N. Niklasson
An accelerated polynomial expansion scheme to construct the density matrix in quantum mechanical molecular dynamics simulations is proposed. The scheme is based on recursive densit…