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Title: Density matrix embedding in an antisymmetrized geminal power bath

Abstract

Density matrix embedding theory (DMET) has emerged as a powerful tool for performing wave function-in-wave function embedding for strongly correlated systems. In traditional DMET, an accurate calculation is performed on a small impurity embedded in a mean field bath. Here, we extend the original DMET equations to account for correlation in the bath via an antisymmetrized geminal power (AGP) wave function. The resulting formalism has a number of advantages. First, it allows one to properly treat the weak correlation limit of independent pairs, which DMET is unable to do with a mean-field bath. Second, it associates a size extensive correlation energy with a given density matrix (for the models tested), which AGP by itself is incapable of providing. Third, it provides a reasonable description of charge redistribution in strongly correlated but non-periodic systems. Thus, AGP-DMET appears to be a good starting point for describing electron correlation in molecules, which are aperiodic and possess both strong and weak electron correlation.

Authors:
;
Publication Date:
OSTI Identifier:
22490888
Resource Type:
Journal Article
Journal Name:
Journal of Chemical Physics
Additional Journal Information:
Journal Volume: 143; Journal Issue: 2; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA); Journal ID: ISSN 0021-9606
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; 97 MATHEMATICAL METHODS AND COMPUTING; DENSITY MATRIX; ELECTRON CORRELATION; EQUATIONS; IMPURITIES; MEAN-FIELD THEORY; MOLECULES; WAVE FUNCTIONS

Citation Formats

Tsuchimochi, Takashi, Welborn, Matthew, and Van Voorhis, Troy, E-mail: tvan@mit.edu. Density matrix embedding in an antisymmetrized geminal power bath. United States: N. p., 2015. Web. doi:10.1063/1.4926650.
Tsuchimochi, Takashi, Welborn, Matthew, & Van Voorhis, Troy, E-mail: tvan@mit.edu. Density matrix embedding in an antisymmetrized geminal power bath. United States. https://doi.org/10.1063/1.4926650
Tsuchimochi, Takashi, Welborn, Matthew, and Van Voorhis, Troy, E-mail: tvan@mit.edu. 2015. "Density matrix embedding in an antisymmetrized geminal power bath". United States. https://doi.org/10.1063/1.4926650.
@article{osti_22490888,
title = {Density matrix embedding in an antisymmetrized geminal power bath},
author = {Tsuchimochi, Takashi and Welborn, Matthew and Van Voorhis, Troy, E-mail: tvan@mit.edu},
abstractNote = {Density matrix embedding theory (DMET) has emerged as a powerful tool for performing wave function-in-wave function embedding for strongly correlated systems. In traditional DMET, an accurate calculation is performed on a small impurity embedded in a mean field bath. Here, we extend the original DMET equations to account for correlation in the bath via an antisymmetrized geminal power (AGP) wave function. The resulting formalism has a number of advantages. First, it allows one to properly treat the weak correlation limit of independent pairs, which DMET is unable to do with a mean-field bath. Second, it associates a size extensive correlation energy with a given density matrix (for the models tested), which AGP by itself is incapable of providing. Third, it provides a reasonable description of charge redistribution in strongly correlated but non-periodic systems. Thus, AGP-DMET appears to be a good starting point for describing electron correlation in molecules, which are aperiodic and possess both strong and weak electron correlation.},
doi = {10.1063/1.4926650},
url = {https://www.osti.gov/biblio/22490888}, journal = {Journal of Chemical Physics},
issn = {0021-9606},
number = 2,
volume = 143,
place = {United States},
year = {Tue Jul 14 00:00:00 EDT 2015},
month = {Tue Jul 14 00:00:00 EDT 2015}
}