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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 Article · · Journal of Chemical Theory and Computation
 [1];  [2];  [3];  [4];  [5];  [5];  [6]
  1. University of Minnesota, Minneapolis, MN (United States); University of Minnesota
  2. Texas Christian University, Fort Worth, TX (United States)
  3. East China Normal University, Shanghai (China); Hunan Normal University, Changsha (China)
  4. East China Normal University, Shanghai (China); NYU-ECNU Center for Computational Chemistry at NYU Shanghai (China)
  5. Gaussian, Inc., Wallingford, CT (United States)
  6. University of Minnesota, Minneapolis, MN (United States)
+ Show Author Affiliations
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. Here, optimization of the functional yields broad accuracy for both ground states and excited states with especially significant improvement for systems with strong correlation.
Research Organization:
University of Minnesota, Minneapolis, MN (United States)
Sponsoring Organization:
USDOE Office of Science (SC), Basic Energy Sciences (BES). Chemical Sciences, Geosciences & Biosciences Division (CSGB)
Grant/Contract Number:
SC0008688
OSTI ID:
2311174
Alternate ID(s):
OSTI ID: 1611121
Journal Information:
Journal of Chemical Theory and Computation, Journal Name: Journal of Chemical Theory and Computation Journal Issue: 9 Vol. 15; ISSN 1549-9618
Publisher:
American Chemical SocietyCopyright Statement
Country of Publication:
United States
Language:
English

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Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
Binding energy
Bond cleavage
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Energy density
Optimization