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

摘要

We present the fully general time-dependent multiconfigurationself-consistent-field method to describe the dynamics of a system consisting ofarbitrary different kinds and numbers of interacting fermions and bosons. Thetotal wave function is expressed as a superposition of different configurationsconstructed 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 thefirst-principles theoretical study of, e.g., correlated multielectron andmultinucleus quantum dynamics in general molecules induced by intense laserfields and attosecond light pulses.