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Title: MN15: A Kohn–Sham global-hybrid exchange–correlation density functional with broad accuracy for multi-reference and single-reference systems and noncovalent interactions

Abstract

We report a global-hybrid approximation, MN15, to the exchange–correlation functional of Kohn–Sham theory with broadly accurate performance for both multi-reference and single-reference systems.

Authors:
ORCiD logo [1]; ORCiD logo [2]; ORCiD logo [1]; ORCiD logo [1]
+ Show Author Affiliations
  1. Univ. of Minnesota, Minneapolis, MN (United States)
  2. Univ. of Minnesota, Minneapolis, MN (United States); East China Normal Univ., Shanghai (China); NYU-ECNU Center for Computational Chemistry at NYU Shanghai, Shanghai (China)
Publication Date:
Research Org.:
Univ. of Minnesota, Minneapolis, MN (United States)
Sponsoring Org.:
USDOE
OSTI Identifier:
1436687
Grant/Contract Number:  
SC0012702
Resource Type:
Accepted Manuscript
Journal Name:
Chemical Science
Additional Journal Information:
Journal Volume: 7; Journal Issue: 8; Journal ID: ISSN 2041-6520
Publisher:
Royal Society of Chemistry
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY

Citation Formats

Yu, Haoyu S., He, Xiao, Li, Shaohong L., and Truhlar, Donald G. MN15: A Kohn–Sham global-hybrid exchange–correlation density functional with broad accuracy for multi-reference and single-reference systems and noncovalent interactions. United States: N. p., 2016. Web. doi:10.1039/c6sc00705h.
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Yu, Haoyu S., He, Xiao, Li, Shaohong L., & Truhlar, Donald G. MN15: A Kohn–Sham global-hybrid exchange–correlation density functional with broad accuracy for multi-reference and single-reference systems and noncovalent interactions. United States. https://doi.org/10.1039/c6sc00705h
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Yu, Haoyu S., He, Xiao, Li, Shaohong L., and Truhlar, Donald G. Wed . "MN15: A Kohn–Sham global-hybrid exchange–correlation density functional with broad accuracy for multi-reference and single-reference systems and noncovalent interactions". United States. https://doi.org/10.1039/c6sc00705h. https://www.osti.gov/servlets/purl/1436687.
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@article{osti_1436687,
title = {MN15: A Kohn–Sham global-hybrid exchange–correlation density functional with broad accuracy for multi-reference and single-reference systems and noncovalent interactions},
author = {Yu, Haoyu S. and He, Xiao and Li, Shaohong L. and Truhlar, Donald G.},
abstractNote = {We report a global-hybrid approximation, MN15, to the exchange–correlation functional of Kohn–Sham theory with broadly accurate performance for both multi-reference and single-reference systems.},
doi = {10.1039/c6sc00705h},
journal = {Chemical Science},
number = 8,
volume = 7,
place = {United States},
year = {Wed Apr 06 00:00:00 EDT 2016},
month = {Wed Apr 06 00:00:00 EDT 2016}
}
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  • The University of North Carolina at Chapel Hill University Libraries
  • DOI: 10.17615/zrp0-ry04

Progress in Time-Dependent Density-Functional Theory
text, January 2011

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