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Kohn-Sham Density Functional Theory with Complex, Spin-Restricted Orbitals: Accessing a New Class of Densities without the Symmetry Dilemma.

Content Provider	Semantic Scholar
Author	Lee, Joonho Bertels, Luke W. Small, David W. Head-Gordon, Martin
Copyright Year	2019
Abstract	We show that using complex, spin-restricted orbitals in Kohn-Sham (KS) density functional theory allows one to access a new class of densities that is not accessible by either spin-restricted (RKS) or spin-unrestricted (UKS) orbitals. We further show that the real part of a complex RKS (CRKS) density matrix can be nonidempotent when the imaginary part of the density matrix is not zero. Using CRKS orbitals shows significant improvements in the triplet-singlet gaps of a benchmark set, called TS12, for well-established, widely used density functionals. Moreover, it was shown that RKS and UKS yield qualitatively wrong charge densities and spin densities, respectively, leading to worse energetics. We demonstrate that representative modern density functionals show surprisingly no improvement even with a qualitatively more accurate density from CRKS orbitals. To this end, our work not only provides a way to escape the symmetry dilemma whenever there exists a CRKS solution, but also suggests a new route to design better approximate density functionals.
Starting Page	113001
Ending Page	113001
Page Count	1
File Format	PDF HTM / HTML
DOI	10.1103/PhysRevLett.123.113001
PubMed reference number	31573235
Journal	Medline
Volume Number	123
Issue Number	11
Alternate Webpage(s)	https://arxiv.org/pdf/1904.08093v1.pdf
Alternate Webpage(s)	https://export.arxiv.org/pdf/1904.08093
Alternate Webpage(s)	https://doi.org/10.1103/PhysRevLett.123.113001
Journal	Physical review letters
Language	English
Access Restriction	Open
Content Type	Text
Resource Type	Article

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