Time-dependent orbital-optimized coupled-cluster methods families for fermion-mixtures dynamics

Abstract

Five time-dependent orbital optimized coupled-cluster methods, of which four can converge to the time-dependent complete active space self-consistent-field method, are presented for fermion-mixtures with arbitrary fermion kinds and numbers. Truncation schemes maintaining the intragroup orbital rotation invariance, as well as equations of motion of coupled-cluster (CC) amplitudes and orbitals, are derived. Present methods are compact CC-parameterization alternatives to the time-dependent multiconfiguration self-consistent-field method for systems consisting of arbitrarily different kinds and numbers of interacting fermions. Theoretical analysis of applications of present methods to various chemical systems is reported.