Jump to main content
Jump to site search


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

Author affiliations

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

Back to tab navigation

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, Advance Article
  •   Request permissions

    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, Advance Article , DOI: 10.1039/C7CP02086D

Search articles by author

Spotlight

Advertisements