Combining Wave Function Methods with Density Functional Theory for Excited States

Soumen Ghosh, Pragya Verma, Chris Cramer, Laura Gagliardi, Donald G Truhlar

Research output: Contribution to journalReview articlepeer-review

133 Scopus citations

Abstract

We review state-of-the-art electronic structure methods based both on wave function theory (WFT) and density functional theory (DFT). Strengths and limitations of both the wave function and density functional based approaches are discussed, and modern attempts to combine these two methods are presented. The challenges in modeling excited-state chemistry using both single-reference and multireference methods are described. Topics covered include background, combining density functional theory with single-configuration wave function theory, generalized Kohn-Sham (KS) theory, global hybrids, range-separated hybrids, local hybrids, using KS orbitals in many-body theory (including calculations of the self-energy and the GW approximation), Bethe-Salpeter equation, algorithms to accelerate GW calculations, combining DFT with multiconfigurational WFT, orbital-dependent correlation functionals based on multiconfigurational WFT, building multiconfigurational wave functions from KS configurations, adding correlation functionals to multiconfiguration self-consistent-field (MCSCF) energies, combining DFT with configuration-interaction singles by means of time-dependent DFT, using range separation to combine DFT with MCSCF, embedding multiconfigurational WFT in DFT, and multiconfiguration pair-density functional theory.

Original languageEnglish (US)
Pages (from-to)7249-7292
Number of pages44
JournalChemical Reviews
Volume118
Issue number15
DOIs
StatePublished - Aug 8 2018

Bibliographical note

Funding Information:
We are grateful to Martin Kaupp, Carlo Adamo, Tom Henderson, Benjamin Janesko, Emmanuel Fromager, Denis Jacquemin, Patrick Rinke, Markus Reiher, Leeor Kronik, Stephan Kümmel, Mel Levy, Elfi Kraka, Hans Jørgen Aagaard Jensen, and Jason Goodpaster for comments on the original version of the review. S.G. acknowledges a Doctoral Dissertation Fellowship from the University of Minnesota. This research was supported as part of the Nanoporous Materials Genome Center by the U.S. Department of Energy, Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences, and Biosciences under award DE-FG02-17ER16362.

Funding Information:
Donald G. Truhlar was born in Chicago. He obtained a B.A. from St. Mary’s College of Minnesota and a Ph.D. from Caltech, advised by Aron Kuppermann. His research areas include quantum mechanics, chemical dynamics and kinetics, solvation, photochemistry, and catalysis. Since 1969, he has been on the faculty of the University of Minnesota, currently as Regents Professor. Honors include a Sloan Fellowship, ACS Award for Computers in Chemical and Pharmaceutical Research, NAS Award for Scientific Reviewing, ACS Peter Debye Award for Physical Chemistry, WATOC Schrödinger Award, Dudley R. Herschbach Award for Research in Collision Dynamics, RSC Chemical Dynamics Award, APS Earle K. Plyler Award for Molecular Spectroscopy and Dynamics, Honorary Fellowship in the Chinese Chemical Society, and membership in the National Academy of Sciences, the American Academy of Arts and Sciences, and the International Academy of Quantum Molecular Science. He is a fellow of the ACS, APS, RSC, WATOC, and American Association for the Advancement of Science. He has served as Associate Editor of Journal of the American Chemical Society, Principal Editor of Computer Physics Communications, Editor of Theoretical Chemistry Accounts, and Director of the Minnesota Supercomputing Institute and the Chemical Theory Center at the University of Minnesota.

Publisher Copyright:
Copyright © 2018 American Chemical Society.

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