TY - JOUR
T1 - Coherent states/density functional theory approach to molecular dynamics
AU - Tsereteli, Kakha
AU - Yan, Yun An
AU - Morales, Jorge A.
N1 - Copyright:
Copyright 2008 Elsevier B.V., All rights reserved.
PY - 2006/3/10
Y1 - 2006/3/10
N2 - 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.
AB - 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.
UR - http://www.scopus.com/inward/record.url?scp=33344461449&partnerID=8YFLogxK
U2 - 10.1016/j.cplett.2005.12.035
DO - 10.1016/j.cplett.2005.12.035
M3 - Article
AN - SCOPUS:33344461449
VL - 420
SP - 54
EP - 59
JO - Chemical Physics Letters
JF - Chemical Physics Letters
SN - 0009-2614
IS - 1-3
ER -