most citedEfficient formalism for large scale ab initio molecular dynamics based on time-dependent density functional theory

128 citations · 128 across the 1 of their papers we have counts for

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cond-mat.mtrl-sci2007★ 128 cited

Efficient formalism for large scale ab initio molecular dynamics based on time-dependent density functional theory

J. L. Alonso, Xavier Andrade, Pablo Echenique +3

A new "on the fly" method to perform Born-Oppenheimer ab initio molecular dynamics (AIMD) is presented. Inspired by Ehrenfest dynamics in time-dependent density functional theory,…