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We report the formulation of a new, cost-effective approximation method inthe time-dependent optimized coupled-cluster (TD-OCC) framework [T. Sato etal., J. Chem. Phys. 148, 051101 (2018)] for first-principles simulations ofmultielectron dynamics in an intense laser field. The method, designated asTD-OCCD(T), is a time-dependent, orbital-optimized extension of the"gold-standard" CCSD(T) method in the ground-state electronic structure theory.The equations of motion for the orbital functions and the coupled-clusteramplitudes are derived based on the real-valued time-dependent variationalprinciple using the fourth-order Lagrangian. The TD-OCCD(T) is size extensiveand gauge invariant, and scales as O(N^7) with respect to the number of activeorbitals N. The pilot application of the TD-OCCD(T) method to the strong-fieldionization and high-order harmonic generation from a Kr atom is reported incomparison with the results of the previously developed methods, such as thetime-dependent complete-active-space self-consistent field (TD-CASSCF), TD-OCCwith double and triple excitations (TD-OCCDT), TD-OCC with double excitations(TD-OCCD), and the time-dependent Hartree-Fock (TDHF) methods.

Time-dependent optimized coupled-cluster method with doubles and  perturbative triples [TD-OCCD(T)] for first principles simulation of  multielectron dynamics