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

Haifeng Lang; Takeshi Sato

doi:10.1063/5.0227236

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

J Chem Phys. 2024 Sep 21;161(11):114114. doi: 10.1063/5.0227236.

Authors

Haifeng Lang¹, Takeshi Sato^{1

2

3}

Affiliations

¹ Department of Nuclear Engineering and Management, Graduate School of Engineering, The University of Tokyo, 7-3-1 Hongo, Bunkyo-ku, Tokyo 113-8656, Japan.
² Photon Science Center, Graduate School of Engineering, The University of Tokyo, 7-3-1 Hongo, Bunkyo-ku, Tokyo 113-8656, Japan.
³ Research Institute for Photon Science and Laser Technology, The University of Tokyo, 7-3-1 Hongo, Bunkyo-ku, Tokyo 113-0033, Japan.

PMID: 39291685
DOI: 10.1063/5.0227236

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.