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Title: Synergy between pair coupled cluster doubles and pair density functional theory

Abstract

Pair coupled cluster doubles (pCCD) has been recently studied as a method capable of accounting for static correlation with low polynomial cost. We present three combinations of pCCD with Kohn–Sham functionals of the density and on-top pair density (the probability of finding two electrons on top of each other) to add dynamic correlation to pCCD without double counting. With a negligible increase in computational cost, these pCCD+DFT blends greatly improve upon pCCD in the description of typical problems where static and dynamic correlations are both important. We argue that—as a black-box method with low scaling, size-extensivity, size-consistency, and a simple quasidiagonal two-particle density matrix—pCCD is an excellent match for pair density functionals in this type of fusion of multireference wavefunctions with DFT.

Authors:
;  [1];  [2];  [2];  [3]
  1. Department of Chemistry, Rice University, Houston, Texas 77251-1892 (United States)
  2. Department of Chemistry and Department of Physics and Astronomy, Rice University, Houston, Texas 77251-1892 (United States)
  3. (Saudi Arabia)
Publication Date:
OSTI Identifier:
22416036
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Chemical Physics; Journal Volume: 142; Journal Issue: 4; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; CORRELATIONS; DENSITY FUNCTIONAL METHOD; DENSITY MATRIX; ELECTRONS; FUNCTIONALS; POLYNOMIALS; PROBABILITY; WAVE FUNCTIONS

Citation Formats

Garza, Alejandro J., Bulik, Ireneusz W., Henderson, Thomas M., Scuseria, Gustavo E., and Chemistry Department, Faculty of Science, King Abdulaziz University, Jeddah 21589. Synergy between pair coupled cluster doubles and pair density functional theory. United States: N. p., 2015. Web. doi:10.1063/1.4906607.
Garza, Alejandro J., Bulik, Ireneusz W., Henderson, Thomas M., Scuseria, Gustavo E., & Chemistry Department, Faculty of Science, King Abdulaziz University, Jeddah 21589. Synergy between pair coupled cluster doubles and pair density functional theory. United States. doi:10.1063/1.4906607.
Garza, Alejandro J., Bulik, Ireneusz W., Henderson, Thomas M., Scuseria, Gustavo E., and Chemistry Department, Faculty of Science, King Abdulaziz University, Jeddah 21589. Wed . "Synergy between pair coupled cluster doubles and pair density functional theory". United States. doi:10.1063/1.4906607.
@article{osti_22416036,
title = {Synergy between pair coupled cluster doubles and pair density functional theory},
author = {Garza, Alejandro J. and Bulik, Ireneusz W. and Henderson, Thomas M. and Scuseria, Gustavo E. and Chemistry Department, Faculty of Science, King Abdulaziz University, Jeddah 21589},
abstractNote = {Pair coupled cluster doubles (pCCD) has been recently studied as a method capable of accounting for static correlation with low polynomial cost. We present three combinations of pCCD with Kohn–Sham functionals of the density and on-top pair density (the probability of finding two electrons on top of each other) to add dynamic correlation to pCCD without double counting. With a negligible increase in computational cost, these pCCD+DFT blends greatly improve upon pCCD in the description of typical problems where static and dynamic correlations are both important. We argue that—as a black-box method with low scaling, size-extensivity, size-consistency, and a simple quasidiagonal two-particle density matrix—pCCD is an excellent match for pair density functionals in this type of fusion of multireference wavefunctions with DFT.},
doi = {10.1063/1.4906607},
journal = {Journal of Chemical Physics},
number = 4,
volume = 142,
place = {United States},
year = {Wed Jan 28 00:00:00 EST 2015},
month = {Wed Jan 28 00:00:00 EST 2015}
}