Perspective: Explicitly correlated electronic structure theory for complex systems

Grüneis, Andreas; Hirata, So; Ohnishi, Yu-ya; Ten-no, Seiichiro

doi:10.1063/1.4976974

Title: Perspective: Explicitly correlated electronic structure theory for complex systems

Journal Article · Fri Feb 24 00:00:00 EST 2017 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.4976974· OSTI ID:1473851

Grüneis, Andreas ^[1];

^[2]; Ohnishi, Yu-ya ^[3]; Ten-no, Seiichiro ^[4]

Max Planck Inst. for Solid State Research, Stuttgart, (Germany); Technische Univ. Munchen, Garching (Germany). Dept. Chemie; Kobe Univ. (Japan). Graduate School of Science, Technology, and Innovation
Univ. of Illinois, Urbana-Champaign, IL (United States). Dept. of Chemistry
Kobe Univ. (Japan). Graduate School of System Informatics
Kobe Univ. (Japan). Graduate School of Science, Technology, and Innovation, and Graduate School of System Informatics

The explicitly correlated approach is one of the most important breakthroughs in ab initio electronic structure theory, providing arguably the most compact, accurate, and efficient ansatz for describing the correlated motion of electrons. Since Hylleraas first used an explicitly correlated wave function for the He atom in 1929, numerous attempts have been made to tackle the significant challenges involved in constructing practical explicitly correlated methods that are applicable to larger systems. These include identifying suitable mathematical forms of a correlated wave function and an efficient evaluation of many-electron integrals. R12 theory, which employs the resolution of the identity approximation, emerged in 1985, followed by the introduction of novel correlation factors and wave function ansätze, leading to the establishment of F12 theory in the 2000s. Rapid progress in recent years has significantly extended the application range of explicitly correlated theory, offering the potential of an accurate wave-function treatment of complex systems such as photosystems and semiconductors. In conclusion, this perspective surveys explicitly correlated electronic structure theory, with an emphasis on recent stochastic and deterministic approaches that hold significant promise for applications to large and complex systems including solids.

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Research Organization:: Univ. of Illinois, Urbana-Champaign, IL (United States). Dept. of Chemistry

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

Grant/Contract Number:: FG02-11ER16211; SC0006028

OSTI ID:: 1473851

Alternate ID(s):: OSTI ID: 1349358

Journal Information:: Journal of Chemical Physics, Vol. 146, Issue 8; ISSN 0021-9606

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

Country of Publication:: United States

Language:: English

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Cited by: 51 works

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