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arXiv · 1704.04583

Fully general time-dependent multiconfiguration self-consistent-field method for the electron-nuclear Dynamics

Ryoji Anzaki·Takeshi Sato·Kenichi L. Ishikawa
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Abstract

We present the fully general time-dependent multiconfiguration self-consistent-field method to describe the dynamics of a system consisting of arbitrary different kinds and numbers of interacting fermions and bosons. The total wave function is expressed as a superposition of different configurations constructed from time-dependent spin-orbitals prepared for each particle kind. We derive equations of motion followed by configuration-interaction (CI) coefficients and spin-orbitals for general, not restricted to full-CI, configuration spaces. The present method provides a flexible framework for the first-principles theoretical study of, e.g., correlated multielectron and multinucleus quantum dynamics in general molecules induced by intense laser fields and attosecond light pulses.

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Ryoji Anzaki, Takeshi Sato, Kenichi L. Ishikawa. 2017-04-15. Fully general time-dependent multiconfiguration self-consistent-field method for the electron-nuclear Dynamics. https://doi.org/10.1039/c7cp02086d

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