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
| Autor: | Michael J. Frisch, Xiao He, Benjamin G. Janesko, Donald G. Truhlar, Pragya Verma, Ying Wang, Giovanni Scalmani |
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| Rok vydání: | 2019 |
| Předmět: |
Physics::Computational Physics
Physics 010304 chemical physics 01 natural sciences Computer Science Applications Correlation Condensed Matter::Materials Science 0103 physical sciences Physics::Atomic and Molecular Clusters Range (statistics) Density functional theory Statistical physics Physics::Chemical Physics Physical and Theoretical Chemistry |
| Zdroj: | Journal of chemical theory and computation. 15(9) |
| ISSN: | 1549-9626 |
| Popis: | 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. |
| Databáze: | OpenAIRE |
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