Nonseparable exchange–correlation functional for molecules, including homogeneous catalysis involving transition metals
Abstract
A gradient approximation, GAM, to the exchange–correlation functional of Kohn–Sham theory with broad performance for metal and nonmetal bond energies and weak interactions is reported.
- Authors:
-
- Univ. of Minnesota, Minneapolis, MN (United States)
- Univ. of Minnesota, Minneapolis, MN (United States); Zhengzhou Univ., Zhengzhou (China)
- Univ. of Minnesota, Minneapolis, MN (United States); East China Normal Univ., Shanghai (China)
- Publication Date:
- Research Org.:
- Energy Frontier Research Centers (EFRC), Washington, D.C. (United States). Energy Frontier Research Center for Inorganometallic Catalyst Design (ICDC)
- Sponsoring Org.:
- USDOE Advanced Research Projects Agency - Energy (ARPA-E)
- OSTI Identifier:
- 1386923
- Grant/Contract Number:
- SC0012702
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Physical Chemistry Chemical Physics. PCCP
- Additional Journal Information:
- Journal Volume: 17; Journal Issue: 18; Related Information: ICDC partners with University of Minnesota(lead); Argonne National Laboratory; Clemson University; Dow Chemical Company; Northwestern University; Pacific Northwest National Laboratory; University of California Davis; University of Washington; Journal ID: ISSN 1463-9076
- Publisher:
- Royal Society of Chemistry
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; catalysis (heterogeneous); materials and chemistry by design; synthesis (novel materials)
Citation Formats
Yu, Haoyu S., Zhang, Wenjing, Verma, Pragya, He, Xiao, and Truhlar, Donald G. Nonseparable exchange–correlation functional for molecules, including homogeneous catalysis involving transition metals. United States: N. p., 2015.
Web. doi:10.1039/C5CP01425E.
Yu, Haoyu S., Zhang, Wenjing, Verma, Pragya, He, Xiao, & Truhlar, Donald G. Nonseparable exchange–correlation functional for molecules, including homogeneous catalysis involving transition metals. United States. https://doi.org/10.1039/C5CP01425E
Yu, Haoyu S., Zhang, Wenjing, Verma, Pragya, He, Xiao, and Truhlar, Donald G. Thu .
"Nonseparable exchange–correlation functional for molecules, including homogeneous catalysis involving transition metals". United States. https://doi.org/10.1039/C5CP01425E. https://www.osti.gov/servlets/purl/1386923.
@article{osti_1386923,
title = {Nonseparable exchange–correlation functional for molecules, including homogeneous catalysis involving transition metals},
author = {Yu, Haoyu S. and Zhang, Wenjing and Verma, Pragya and He, Xiao and Truhlar, Donald G.},
abstractNote = {A gradient approximation, GAM, to the exchange–correlation functional of Kohn–Sham theory with broad performance for metal and nonmetal bond energies and weak interactions is reported.},
doi = {10.1039/C5CP01425E},
journal = {Physical Chemistry Chemical Physics. PCCP},
number = 18,
volume = 17,
place = {United States},
year = {Thu Apr 09 00:00:00 EDT 2015},
month = {Thu Apr 09 00:00:00 EDT 2015}
}
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