TY - JOUR
T1 - Coherent states/density functional theory approach to molecular dynamics
AU - Tsereteli, Kakha
AU - Yan, Yun An
AU - Morales, Jorge A.
N1 - Funding Information:
J.A.M. thanks Prof. Y. Öhrn and Dr. E. Deumens (University of Florida) for past discussions on END. J.A.M. and K.T. thanks Dr. A. Wagner and Dr. S. Pratt for their hospitality during KT’s stay at the Argonne National Laboratory. The authors thank the Texas Tech University High Performance Computer Center for technical support. This research has been supported by the Robert A. Welch Foundation Grant D-1539 and by an award from the Research Corporation. Also, acknowledgement is made to the donors of The American Chemical Society Petroleum Research fund for partial support of this research.
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 -