Combining Wave Function Methods with Density Functional Theory for Excited States

Ghosh, Soumen; Verma, Pragya; Cramer, Christopher J.; Gagliardi, Laura; Truhlar, Donald G.

doi:10.1021/acs.chemrev.8b00193

Title: Combining Wave Function Methods with Density Functional Theory for Excited States

Journal Article · Wed Jul 25 00:00:00 EDT 2018 · Chemical Reviews

DOI:https://doi.org/10.1021/acs.chemrev.8b00193· OSTI ID:2311181

Ghosh, Soumen ^[1];

^[1];

^[1]

University of Minnesota, Minneapolis, MN (United States)

Here, 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.

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Research Organization:: Univ. of Minnesota, Minneapolis, MN (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES). Chemical Sciences, Geosciences & Biosciences Division (CSGB)

Grant/Contract Number:: SC0008688; FG02-17ER16362

OSTI ID:: 2311181

Journal Information:: Chemical Reviews, Vol. 118, Issue 15; ISSN 0009-2665

Publisher:: American Chemical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 144 works

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Implementation and Application of the Frozen Density Embedding Theory with the Algebraic Diagrammatic Construction Scheme for the Polarization Propagator up to Third Order Prager, Stefan; Zech, Alexander; Wesolowski, Tomasz A. Journal of Chemical Theory and Computation, Vol. 13, Issue 10 https://doi.org/10.1021/acs.jctc.7b00461	journal	September 2017
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Multiconfiguration Pair-Density Functional Theory Outperforms Kohn–Sham Density Functional Theory and Multireference Perturbation Theory for Ground-State and Excited-State Charge Transfer Ghosh, Soumen; Sonnenberger, Andrew L.; Hoyer, Chad E. Journal of Chemical Theory and Computation, Vol. 11, Issue 8 https://doi.org/10.1021/acs.jctc.5b00456	journal	July 2015
Multiconfiguration Pair-Density Functional Theory Spectral Calculations Are Stable to Adding Diffuse Basis Functions Hoyer, Chad E.; Gagliardi, Laura; Truhlar, Donald G. The Journal of Physical Chemistry Letters, Vol. 6, Issue 21 https://doi.org/10.1021/acs.jpclett.5b01888	journal	October 2015
Multiconfiguration Pair-Density Functional Theory Is as Accurate as CASPT2 for Electronic Excitation Hoyer, Chad E.; Ghosh, Soumen; Truhlar, Donald G. The Journal of Physical Chemistry Letters, Vol. 7, Issue 3 https://doi.org/10.1021/acs.jpclett.5b02773	journal	January 2016
Excitation spectra of retinal by multiconfiguration pair-density functional theory Dong, Sijia S.; Gagliardi, Laura; Truhlar, Donald G. Physical Chemistry Chemical Physics, Vol. 20, Issue 10 https://doi.org/10.1039/C7CP07275A	journal	January 2018
Automatic Selection of an Active Space for Calculating Electronic Excitation Spectra by MS-CASPT2 or MC-PDFT Bao, Jie J.; Dong, Sijia S.; Gagliardi, Laura Journal of Chemical Theory and Computation, Vol. 14, Issue 4 https://doi.org/10.1021/acs.jctc.8b00032	journal	February 2018
Multiconfiguration pair-density functional theory investigation of the electronic spectrum of MnO ₄ ⁻ Sharma, Prachi; Truhlar, Donald G.; Gagliardi, Laura The Journal of Chemical Physics, Vol. 148, Issue 12 https://doi.org/10.1063/1.5021185	journal	March 2018
Intramolecular Charge Transfer and Local Excitation in Organic Fluorescent Photoredox Catalysts Explained by RASCI-PDFT Presti, Davide; Truhlar, Donald G.; Gagliardi, Laura The Journal of Physical Chemistry C, Vol. 122, Issue 22 https://doi.org/10.1021/acs.jpcc.8b01844	journal	May 2018
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Multiconfiguration Pair-Density Functional Theory Predicts Spin-State Ordering in Iron Complexes with the Same Accuracy as Complete Active Space Second-Order Perturbation Theory at a Significantly Reduced Computational Cost Wilbraham, Liam; Verma, Pragya; Truhlar, Donald G. The Journal of Physical Chemistry Letters, Vol. 8, Issue 9 https://doi.org/10.1021/acs.jpclett.7b00570	journal	April 2017
Molcas 8: New capabilities for multiconfigurational quantum chemical calculations across the periodic table : Molcas 8 Aquilante, Francesco; Autschbach, Jochen; Carlson, Rebecca K. Journal of Computational Chemistry, Vol. 37, Issue 5 https://doi.org/10.1002/jcc.24221	journal	November 2015
Analytic Gradients for Complete Active Space Pair-Density Functional Theory Sand, Andrew M.; Hoyer, Chad E.; Sharkas, Kamal Journal of Chemical Theory and Computation, Vol. 14, Issue 1 https://doi.org/10.1021/acs.jctc.7b00967	journal	December 2017
Active Space Dependence in Multiconfiguration Pair-Density Functional Theory Sharma, Prachi; Truhlar, Donald G.; Gagliardi, Laura Journal of Chemical Theory and Computation, Vol. 14, Issue 2 https://doi.org/10.1021/acs.jctc.7b01052	journal	January 2018
Multiconfiguration Pair-Density Functional Theory Is Free From Delocalization Error Bao, Junwei Lucas; Wang, Ying; He, Xiao The Journal of Physical Chemistry Letters, Vol. 8, Issue 22 https://doi.org/10.1021/acs.jpclett.7b02705	journal	November 2017
Self-Interaction Error in Density Functional Theory: An Appraisal Bao, Junwei Lucas; Gagliardi, Laura; Truhlar, Donald G. The Journal of Physical Chemistry Letters, Vol. 9, Issue 9 https://doi.org/10.1021/acs.jpclett.8b00242	journal	April 2018
Seniority-based coupled cluster theory Henderson, Thomas M.; Bulik, Ireneusz W.; Stein, Tamar The Journal of Chemical Physics, Vol. 141, Issue 24 https://doi.org/10.1063/1.4904384	journal	December 2014
Synergy between pair coupled cluster doubles and pair density functional theory Garza, Alejandro J.; Bulik, Ireneusz W.; Henderson, Thomas M. The Journal of Chemical Physics, Vol. 142, Issue 4 https://doi.org/10.1063/1.4906607	journal	January 2015
Range separated hybrids of pair coupled cluster doubles and density functionals Garza, Alejandro J.; Bulik, Ireneusz W.; Henderson, Thomas M. Physical Chemistry Chemical Physics, Vol. 17, Issue 34 https://doi.org/10.1039/C5CP02773J	journal	January 2015
Combinations of coupled cluster, density functionals, and the random phase approximation for describing static and dynamic correlation, and van der Waals interactions Garza, Alejandro J.; Bulik, Ireneusz W.; Alencar, Ana G. Sousa Molecular Physics, Vol. 114, Issue 7-8 https://doi.org/10.1080/00268976.2015.1123315	journal	November 2015

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