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

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.

arXiv comment7 pages

References in corpus (8)

• Time-dependent complete-active-space self-consistent field method for multielectron dynamics in intense laser fields
• Time-dependent multiconfiguration self-consistent-field method based on occupation restricted multiple active space model for multielectron dynamics in intense laser fields
• Time-dependent complete-active-space self-consistent-field method for atoms: Application to high-harmonic generation
• Time-dependent restricted-active-space self-consistent-field theory for laser-driven many-electron dynamics. II. Extended formulation and numerical analysis
• Many-body theory for systems with particle conversion: Extending the multiconfigurational time-dependent Hartree method
• The Exact Potential Driving the Electron Dynamics in Enhanced Ionization
• High-harmonic generation enhanced by dynamical electron correlation
• Recursive formulation of the multiconfigurational time-dependent Hartree method for fermions, bosons and mixtures thereof in terms of one-body density operators

Cited by in corpus (8)

• Multiconfigurational time-dependent Hartree approaches for indistinguishable particles
• Ab initio study of time-dependent dynamics in strong-field triple ionization
• Time-dependent optimized coupled-cluster method for multielectron dynamics III: A second-order many-body perturbation approximation
• Application of the time-dependent surface flux method to the time-dependent multiconfiguration self-consistent-field method
• Gauge Invariance beyond the Electric Dipole Approximation
• Simulation of a Hydrogen Atom in Laser Field Using the Time-Dependent Variational Principle
• Implementation of gauge-invariant time-dependent configuration interaction singles method for three-dimensional atoms
• Implementation of a time-dependent multiconfiguration self-consistent-field method for coupled electron-nuclear dynamics in diatomic molecules driven by intense laser pulses