Coherent states/density functional theory approach to molecular dynamics

Kakha Tsereteli, Yun An Yan, Jorge A. Morales

Research output: Contribution to journalArticle

7 Scopus citations

Abstract

We present a combined coherent states (CS)/density functional theory approach to molecular dynamics within the electron nuclear dynamics framework. Nuclei are described by a product of narrow, frozen Gaussian wave packets that is approximately separable into translational, rotational, and vibrational CS parts. Electrons are described by a single-determinantal Thouless CS in a time-dependent Kohn-Sham fashion. This novel approach improves several features of the Car-Parrinello method by providing an ab initio CS Lagrangian, a quasi-classical CS description for the nuclei, and a non-redundant representation of a general electronic single-determinantal state. Preliminary simulations of the H+ + H2 reaction at ELab = 30 eV are also presented.

Original languageEnglish
Pages (from-to)54-59
Number of pages6
JournalChemical Physics Letters
Volume420
Issue number1-3
DOIs
StatePublished - Mar 10 2006

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