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

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

2007-10-17

arxiv.org/abs/0710.3321v5

Physical Review Letters 101 (2008) 096403

Physics

Condensed Matter

Materials Science

5 pages, 3 color figures, revtex4 package

Scientific paper

10.1103/PhysRevLett.101.096403

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, the electronic orbitals are evolved by a Schroedinger-like equation, where the orbital time derivative is multiplied by a parameter. This parameter controls the time scale of the fictitious electronic motion and speeds up the calculations with respect to standard Ehrenfest dynamics. In contrast to other methods, wave function orthogonality needs not be imposed as it is automatically preserved, which is of paramount relevance for large scale AIMD simulations.

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