Improved perturbative treatment of electronic energies from a minimal-norm approach to many-body perturbation theory |
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Authors: | Juhász Tamás Mazziotti David A |
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Institution: | James Franck Institute and the Department of Chemistry, University of Chicago, Chicago, Illinois 60637, USA. |
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Abstract: | We propose a zeroth-order Hamiltonian for many-body perturbation theory based on the unitary decomposition of the two-particle reduced Hamiltonian. For the zeroth-order Hamiltonian constrained to be diagonal in the Hartree-Fock basis set, the two-particle reduced perturbation matrix is chosen to have a minimal Frobenius norm. When compared with the M?ller-Plesset partitioning, the method yields more accurate second-order energies. |
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