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Issue 33, 2017
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A fully general time-dependent multiconfiguration self-consistent-field method for the electron–nuclear dynamics

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Abstract

We present a fully general time-dependent multiconfiguration self-consistent-field method to describe the dynamics of a system consisting of arbitrarily 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.

Graphical abstract: A fully general time-dependent multiconfiguration self-consistent-field method for the electron–nuclear dynamics

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Publication details

The article was received on 31 Mar 2017, accepted on 25 Jul 2017 and first published on 25 Jul 2017


Article type: Paper
DOI: 10.1039/C7CP02086D
Citation: Phys. Chem. Chem. Phys., 2017,19, 22008-22015
  • Open access: Creative Commons BY license
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    A fully general time-dependent multiconfiguration self-consistent-field method for the electron–nuclear dynamics

    R. Anzaki, T. Sato and K. L. Ishikawa, Phys. Chem. Chem. Phys., 2017, 19, 22008
    DOI: 10.1039/C7CP02086D

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