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20072014
most citedEntropy driven stabilization of energetically unstable crystal structures explained from first principles theory

421 citations · 597 across the 9 of their papers we have counts for

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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 (…

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…