Implementation of a time-dependent multiconfiguration self-consistent-field method for coupled electron-nuclear dynamics in diatomic molecules driven by intense laser pulses
release_7isgsysvhrc73hchglg4yy7f3u
by
Yang Li, Takeshi Sato, Kenichi L. Ishikawa
2021
Abstract
We present an implementation of a time-dependent multiconfiguration
self-consistent-field (TD-MCSCF) method [R. Anzaki et al., Phys. Chem. Chem.
Phys. 19, 22008 (2017)] with the full configuration interaction expansion for
coupled electron-nuclear dynamics in diatomic molecules subject to a strong
laser field. In this method, the total wave function is expressed as a
superposition of different configurations constructed from time-dependent
electronic Slater determinants and time-dependent orthonormal nuclear basis
functions. The primitive basis functions of nuclei and electrons are strictly
independent of each other without invoking the Born-Oppenheimer approximation.
Our implementation treats the electronic motion in its full dimensionality on
curvilinear coordinates, while the nuclear wave function is propagated on a
one-dimensional stretching coordinate with rotational nuclear motion neglected.
We apply the present implementation to high-harmonic generation and
dissociative ionization of a hydrogen molecule and discuss the role of
electron-nuclear correlation.
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