TY - JOUR
T1 - Some coherent-states aspects of the electron nuclear dynamics theory
T2 - Past and present
AU - Morales, Jorge A.
N1 - Copyright:
Copyright 2010 Elsevier B.V., All rights reserved.
PY - 2010/11/10
Y1 - 2010/11/10
N2 - Past and present coherent-states (CS) efforts with the electron nuclear dynamics (END) theory at its simplest level (SL-END) are reviewed. END is a time-dependent, variational, non-adiabatic, direct-dynamics method that describes simultaneously the nuclei and electrons of a molecular system. Within that characterization, SL-END adopts a classical-mechanics description for the nuclei and a quantum single-determinantal representation for the electrons. From its very inception, SL-END has been associated with the CS theory. CS sets are continuous and over-complete sets that satisfy the resolution of identity with a positive measure. Different CS sets can play an astonishing number of roles within SL-END that have several practical consequences. Originally, SL-END utilized the canonical and Thouless CS sets to correctly represent the nuclear and electronic parts of the SL-END wavefunction, respectively, thus defining a proper phase space for the SL-END dynamical equations. Later, canonical and rotational CS sets were used for reconstructing quantum vibrational and quantum rotational descriptions from the SL-END classical nuclear dynamics. That development proved essential to calculate state-resolved properties in ion-molecule and atom-molecule collisions with SL-END. Present CS efforts include a time-dependent Kohn-Sham density-functional-theory direct-dynamic method in the END framework and a CS approach to the charge-equilibration model inter alia.
AB - Past and present coherent-states (CS) efforts with the electron nuclear dynamics (END) theory at its simplest level (SL-END) are reviewed. END is a time-dependent, variational, non-adiabatic, direct-dynamics method that describes simultaneously the nuclei and electrons of a molecular system. Within that characterization, SL-END adopts a classical-mechanics description for the nuclei and a quantum single-determinantal representation for the electrons. From its very inception, SL-END has been associated with the CS theory. CS sets are continuous and over-complete sets that satisfy the resolution of identity with a positive measure. Different CS sets can play an astonishing number of roles within SL-END that have several practical consequences. Originally, SL-END utilized the canonical and Thouless CS sets to correctly represent the nuclear and electronic parts of the SL-END wavefunction, respectively, thus defining a proper phase space for the SL-END dynamical equations. Later, canonical and rotational CS sets were used for reconstructing quantum vibrational and quantum rotational descriptions from the SL-END classical nuclear dynamics. That development proved essential to calculate state-resolved properties in ion-molecule and atom-molecule collisions with SL-END. Present CS efforts include a time-dependent Kohn-Sham density-functional-theory direct-dynamic method in the END framework and a CS approach to the charge-equilibration model inter alia.
KW - coherent-states theory
KW - direct-dynamics method
KW - electron nuclear dynamics theory
UR - http://www.scopus.com/inward/record.url?scp=78649552238&partnerID=8YFLogxK
U2 - 10.1080/00268976.2010.512568
DO - 10.1080/00268976.2010.512568
M3 - Article
AN - SCOPUS:78649552238
VL - 108
SP - 3199
EP - 3211
JO - Molecular Physics
JF - Molecular Physics
SN - 0026-8976
IS - 21-23
ER -