Communication: Towards ab initio self-energy embedding theory in quantum chemistry

Kananenka, Alexei A.; Zgid, Dominika

doi:10.1063/1.4938562

Communication: Towards ab initio self-energy embedding theory in quantum chemistry

Journal Article · Sun Dec 27 23:00:00 EST 2015 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.4938562· OSTI ID:22493359

Kananenka, Alexei A.; Zgid, Dominika ^[1]

Department of Chemistry, University of Michigan, Ann Arbor, Michigan 48109 (United States)

The self-energy embedding theory (SEET), in which the active space self-energy is embedded in the self-energy obtained from a perturbative method treating the non-local correlation effects, was recently developed in our group. In SEET, the double counting problem does not appear and the accuracy can be improved either by increasing the perturbation order or by enlarging the active space. This method was first calibrated for the 2D Hubbard lattice showing promising results. In this paper, we report an extension of SEET to quantum chemical ab initio Hamiltonians for applications to molecular systems. The self-consistent second-order Green’s function method is used to describe the non-local correlations, while the full configuration interaction method is carried out to capture strong correlation within the active space. Using few proof-of-concept examples, we show that SEET yields results of comparable quality to n-electron valence state second-order perturbation theory with the same active space, and furthermore, the full active space can be split into smaller active spaces without further implementation. Moreover, SEET avoids intruder states and does not require any high-order reduced density matrices. These advantages show that SEET is a promising method to describe physical and chemical properties of challenging molecules requiring large active spaces.

OSTI ID:: 22493359

Journal Information:: Journal of Chemical Physics, Journal Name: Journal of Chemical Physics Journal Issue: 24 Vol. 143; ISSN JCPSA6; ISSN 0021-9606

Country of Publication:: United States

Language:: English

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