Spin-flip methods in quantum chemistry

Casanova, David; Krylov, Anna I.

doi:10.1039/c9cp06507e

Title: Spin-flip methods in quantum chemistry

Journal Article · Mon Jan 06 00:00:00 EST 2020 · Physical Chemistry Chemical Physics. PCCP

DOI:https://doi.org/10.1039/c9cp06507e· OSTI ID:1803465

^[1];

^[2]

Donostia International Physics Center (DIPC) (Spain); Basque Foundation for Science, Bilbao (Spain). IKERBASQUE
Univ. of Southern California, Los Angeles, CA (United States). Dept. of Chemistry

This Perspective discusses salient features of the spin-flip approach to strong correlation and describes different methods that sprung from this idea. The spin-flip treatment exploits the different physics of low-spin and high-spin states and is based on the observation that correlation is small for same-spin electrons. By using a well-behaved high-spin state as a reference, one can access problematic low-spin states by deploying the same formal tools as in the excited-state treatments (i.e., linear response, propagator, or equation-of-motion theories). The Perspective reviews applications of this strategy within wave function and density functional theory frameworks as well as the extensions for molecular properties and spectroscopy. The utility of spin-flip methods is illustrated by examples. Limitations and proposed future directions are also discussed.

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Research Organization:: Univ. of Southern California, Los Angeles, CA (United States)

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

Grant/Contract Number:: SC0018910

OSTI ID:: 1803465

Alternate ID(s):: OSTI ID: 1593169

Journal Information:: Physical Chemistry Chemical Physics. PCCP, Vol. 22, Issue 8; ISSN 1463-9076

Publisher:: Royal Society of ChemistryCopyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 91 works

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