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Title: Range separated hybrids of pair coupled cluster doubles and density functionals

Abstract

Using the technique of range separation, we combine pair coupled cluster doubles (pCCD) with density functionals in order to incorporate dynamic correlation in pCCD while maintaining its low cost.

Authors:
 [1];  [1];  [2];  [2]
  1. Department of Chemistry; Rice University; Houston; USA
  2. Department of Chemistry; Rice University; Houston; USA; Department of Physics and Astronomy
Publication Date:
Research Org.:
Energy Frontier Research Centers (EFRC) (United States). Center for the Computational Design of Functional Layered Materials (CCDM)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
OSTI Identifier:
1387326
DOE Contract Number:
SC0012575
Resource Type:
Journal Article
Resource Relation:
Journal Name: Physical Chemistry Chemical Physics. PCCP (Print); Journal Volume: 17; Journal Issue: 34; 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
Country of Publication:
United States
Language:
English
Subject:
catalysis (heterogeneous), solar (photovoltaic), energy storage (including batteries and capacitors), hydrogen and fuel cells, defects, mechanical behavior, materials and chemistry by design, synthesis (novel materials)

Citation Formats

Garza, Alejandro J., Bulik, Ireneusz W., Henderson, Thomas M., and Scuseria, Gustavo E. Range separated hybrids of pair coupled cluster doubles and density functionals. United States: N. p., 2015. Web. doi:10.1039/C5CP02773J.
Garza, Alejandro J., Bulik, Ireneusz W., Henderson, Thomas M., & Scuseria, Gustavo E. Range separated hybrids of pair coupled cluster doubles and density functionals. United States. doi:10.1039/C5CP02773J.
Garza, Alejandro J., Bulik, Ireneusz W., Henderson, Thomas M., and Scuseria, Gustavo E. Thu . "Range separated hybrids of pair coupled cluster doubles and density functionals". United States. doi:10.1039/C5CP02773J.
@article{osti_1387326,
title = {Range separated hybrids of pair coupled cluster doubles and density functionals},
author = {Garza, Alejandro J. and Bulik, Ireneusz W. and Henderson, Thomas M. and Scuseria, Gustavo E.},
abstractNote = {Using the technique of range separation, we combine pair coupled cluster doubles (pCCD) with density functionals in order to incorporate dynamic correlation in pCCD while maintaining its low cost.},
doi = {10.1039/C5CP02773J},
journal = {Physical Chemistry Chemical Physics. PCCP (Print)},
number = 34,
volume = 17,
place = {United States},
year = {Thu Jan 01 00:00:00 EST 2015},
month = {Thu Jan 01 00:00:00 EST 2015}
}