Perspective: Kohn-Sham density functional theory descending a staircase

Yu, Haoyu S.; Li, Shaohong L.; Truhlar, Donald G.

doi:10.1063/1.4963168

Title: Perspective: Kohn-Sham density functional theory descending a staircase

Journal Article · Wed Oct 05 00:00:00 EDT 2016 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.4963168· OSTI ID:1464926

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Univ. of Minnesota, Minneapolis, MN (United States)

This article presents a perspective on Kohn-Sham density functional theory (KS-DFT) for electronic structure calculations in chemical physics. This theory is in widespread use for applications to both molecules and solids. We pay special attention to several aspects where there are both concerns and progress toward solutions. These include: The treatment of open-shell and inherently multiconfigurational systems (the latter are often called multireference systems and are variously classified as having strong correlation, near-degeneracy correlation, or high static correlation; KS-DFT must treat these systems with broken-symmetry determinants). The treatment of noncovalent interactions. The choice between developing new functionals by parametrization, by theoretical constraints, or by a combination. The ingredients of the exchange-correlation functionals used by KS-DFT, including spin densities, the magnitudes of their gradients, spin-specific kinetic energy densities, nonlocal exchange (Hartree-Fock exchange), nonlocal correlation, and subshell-dependent corrections (DFT+U). The quest for a universal functional, where we summarize some of the success of the latest Minnesota functionals, namely MN15-L and MN15, which were obtained by optimization against diverse databases. Time-dependent density functional theory, which is an extension of DFT to treat time-dependent problems and excited states. Furthermore, the review is a snapshot of a rapidly moving field, and—like Marcel Duchamp—we hope to convey progress in a stimulating way.

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Research Organization:: Univ. of Minnesota, Minneapolis, MN (United States). Department of Chemistry, Chemical Theory Center, and Supercomputing Institute

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: SC0012702; SC0015997

OSTI ID:: 1464926

Alternate ID(s):: OSTI ID: 1328549

Journal Information:: Journal of Chemical Physics, Vol. 145, Issue 13; ISSN 0021-9606

Publisher:: American Institute of Physics (AIP)Copyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 213 works

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Xu, Xuefei; Zhang, Wenjing; Tang, Mingsheng; +1 more

On the physical nature and chemical utility of Kohn-Sham orbitals

Conference · Tue Dec 31 00:00:00 EST 1996 · OSTI ID:1464926

Baerends, E J

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37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY

Title: Perspective: Kohn-Sham density functional theory descending a staircase

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