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

Journal Article · · Journal of Chemical Physics
DOI:https://doi.org/10.1063/1.4906607· OSTI ID:1385403
 [1];  [1];  [2];  [3]
  1. Rice Univ., Houston, TX (United States). Dept. of Physics
  2. Rice Univ., Houston, TX (United States). Dept. of Physics, and Dept. of Physics and Astronomy
  3. Rice Univ., Houston, TX (United States). Dept. of Physics, and Dept. of Physics and Astronomy; King Abdulaziz Univ., Jeddah (Saudi Arabia). Chemistry Dept.
+ Show Author Affiliations

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.

Research Organization:
Energy Frontier Research Centers (EFRC) (United States). Center for the Computational Design of Functional Layered Materials (CCDM)
Sponsoring Organization:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
Grant/Contract Number:
SC0012575
OSTI ID:
1385403
Alternate ID(s):
OSTI ID: 1228259
Journal Information:
Journal of Chemical Physics, Vol. 142, Issue 4; Related Information: CCDM partners with Temple University (lead); Brookhaven National Laboratory; Drexel University; Duke University; North Carolina State University; Northeastern University; Princeton University; Rice University; University of Pennsylvania; ISSN 0021-9606
Publisher:
American Institute of Physics (AIP)Copyright Statement
Country of Publication:
United States
Language:
English
Citation Metrics:
Cited by: 33 works
Citation information provided by
Web of Science

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Cited By (5)

Scaling exchange and correlation in the on-top density functional of multiconfiguration pair-density functional theory: effect on electronic excitation energies and bond energies journal January 2020
Pair extended coupled cluster doubles journal June 2015
On-top density functionals for the short-range dynamic correlation between electrons of opposite and parallel spin journal April 2018
Range-separated multideterminant density-functional theory with a short-range correlation functional of the on-top pair density journal February 2019
Assessing combinations of singlet-paired coupled cluster and density functional theory for treating electron correlation in closed and open shells journal May 2019

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