Efficient Formalism for Large-Scale<i>Ab Initio</i>Molecular Dynamics based on Time-Dependent Density Functional Theory

L. Alonso, José; Andrade, Xavier; M. Echenique, P.; Falceto, Fernando; Prada‐Gracia, Diego; Rubio, Ángel

doi:10.1103/physrevlett.101.096403

Public

Efficient Formalism for Large-ScaleAb InitioMolecular Dynamics based on Time-Dependent Density Functional Theory

Published in Physical Review Letters • Aug 28, 2008

Authors:

José L. Alonso

Xavier Andrade

P. M. Echenique

Abstract

A new "on the fly" method to perform Born-Oppenheimer ab initio molecular dynamics (AIMD) simulations is presented. Inspired by Ehrenfest dynamics in time-dependent density functional theory, the electronic orbitals are evolved by a Schrödinger-like equation, where the orbital time derivative is mul...

Subject

Time-dependent density functional theory

Physics

Density functional theory

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