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Bulletin of the American Physical Society

Translational Invariance in Parameter Space: An Alternate Variational Coupled Cluster Method

Vassilios Fessatidis, Jay D. Mancini, S.P. Bowen, Robert K. Murawski

Published Mar 10, 2008• 0 citations
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The authors have previously formulated a general translationally invariant version of the coupled cluster theory. The authors investigate the linearized approximation referred to as the second-order translationally invariant cluster method. In particular, they algebraically formulate and numerically solve this method at the optimal Euler-Lagrange level for finite bosonic systems. The method proves to be highly superior to the standard configuration-interaction calculations of the shell-model type, and confirms the validity of the Gaussian geminal expansion of the two-body cluster C 2 .
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.