156 citations · 1k across the 39 of their papers we have counts for
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physics.chem-ph2014★ 48 cited
Generalized Extended Lagrangian Born-Oppenheimer Molecular Dynamics
Anders M. N. Niklasson, Marc J. Cawkwell
Extended Lagrangian Born-Oppenheimer molecular dynamics based on Kohn-Sham density functional theory is generalized in the limit of vanishing self-consistent field optimization pri…
physics.chem-ph2014★ 35 cited
First principles molecular dynamics without self-consistent field optimization
Petros Souvatzis, Anders M. N. Niklasson
We present a first principles molecular dynamics approach that is based on time-reversible ex- tended Lagrangian Born-Oppenheimer molecular dynamics [Phys. Rev. Lett. 100, 123004 (…