M11plus: A Range-Separated Hybrid Meta Functional with Both Local and Rung-3.5 Correlation Terms and High Across-the-Board Accuracy for Chemical Applications

Journal of Chemical Theory and Computation
Pragya VermaDonald G Truhlar

Abstract

The way to improve Kohn-Sham density functional theory is to improve the exchange-correlation functionals, and functionals have been successively improved by adding new ingredients, especially local spin density gradients, nonlocal Hartree-Fock exchange, and local meta terms based on kinetic energy density. Here, we present a new kind of functional obtained by adding rung-3.5 terms to a functional including local gradients, local meta terms, and range-separated Hartree-Fock exchange. A rung-3.5 term has short-range nonlocality designed to account for nondynamic correlation; we add two kinds of rung-3.5 terms, one kind modeled on position-dependent Hartree-Fock exchange and another modeled on the spin density at a point interacting with the opposite-spin exchange hole at the same point. Optimization of the functional yields broad accuracy for both ground states and excited states with especially significant improvement for systems with strong correlation.

References

Jul 15, 1991·Physical Review. B, Condensed Matter·V I AnisimovO K Andersen
Mar 3, 2005·The Journal of Chemical Physics·Axel D Becke
Dec 8, 2005·The Journal of Physical Chemistry. a·Nathan E SchultzDonald G Truhlar
Dec 28, 2006·The Journal of Chemical Physics·Oleg A Vydrov, Gustavo E Scuseria
Jan 12, 2008·Accounts of Chemical Research·Yan Zhao, Donald G Truhlar
Mar 5, 2008·The Journal of Chemical Physics·Jeng-Da Chai, Martin Head-Gordon
Nov 8, 2008·Physical Chemistry Chemical Physics : PCCP·Jeng-Da Chai, Martin Head-Gordon
Dec 23, 2009·The Journal of Chemical Physics·Benjamin G Janesko
Sep 21, 2010·The Journal of Chemical Physics·Benjamin G Janesko
Mar 4, 2011·Journal of Computational Chemistry·Stefan GrimmeLars Goerigk
Nov 24, 2011·The Journal of Physical Chemistry. a·Wanyi JiangAngela K Wilson
Mar 1, 2013·The Journal of Chemical Physics·Axel D Becke
Feb 12, 2014·Philosophical Transactions. Series A, Mathematical, Physical, and Engineering Sciences·Roberto Peverati, Donald G Truhlar
Apr 17, 2015·Physical Chemistry Chemical Physics : PCCP·Haoyu S YuDonald G Truhlar
Nov 18, 2015·Journal of Chemical Theory and Computation·Lianrui Hu, Hui Chen
Feb 11, 2014·Journal of Chemical Theory and Computation·Yihua Sun, Hui Chen
Nov 12, 2013·Journal of Chemical Theory and Computation·Yuanyuan Sun, Hui Chen
Dec 5, 2015·Journal of Chemical Theory and Computation·Jing Kong, Emil Proynov
Oct 27, 2016·The Journal of Chemical Physics·Haoyu S YuDonald G Truhlar
Jul 26, 2017·Proceedings of the National Academy of Sciences of the United States of America·Ying WangXiao He
Aug 25, 2017·The Journal of Physical Chemistry Letters·Benjamin G JaneskoMichael J Frisch
Sep 7, 2017·Journal of Chemical Theory and Computation·John J DetermanAngela K Wilson
Mar 23, 2018·Journal of Chemical Theory and Computation·Sebastian DohmMarek P Checinski
Jul 26, 2018·Chemical Reviews·Soumen GhoshDonald G Truhlar
Sep 22, 2018·Proceedings of the National Academy of Sciences of the United States of America·Ying WangXiao He
Feb 2, 2019·The Journal of Physical Chemistry. a·Pragya VermaDonald G Truhlar

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Citations

Nov 4, 2020·The Journal of Chemical Physics·Giovanni ScalmaniBenjamin G Janesko
Apr 22, 2021·Annual Review of Physical Chemistry·Prachi SharmaLaura Gagliardi
Jun 2, 2021·Chemical Society Reviews·Benjamin G Janesko
Jul 29, 2021·Journal of Chemical Theory and Computation·Siriluk Kanchanakungwankul, Donald G Truhlar
May 27, 2020·Journal of Chemical Information and Modeling·Zhengdan ZhuWeiliang Zhu

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