Approximating Quasiparticle and Excitation Energies from Ground State Generalized Kohn–Sham Calculations

Mei, Yuncai; Li, Chen; Su, Neil Qiang; Yang, Weitao

doi:10.1021/acs.jpca.8b10380

Title: Approximating Quasiparticle and Excitation Energies from Ground State Generalized Kohn–Sham Calculations

Journal Article · Thu Dec 27 00:00:00 EST 2018 · Journal of Physical Chemistry. A, Molecules, Spectroscopy, Kinetics, Environment, and General Theory

DOI:https://doi.org/10.1021/acs.jpca.8b10380· OSTI ID:1566514

Mei, Yuncai ^[1]; Li, Chen ^[1];

^[1];

^[2]

Duke Univ., Durham, NC (United States)
Duke Univ., Durham, NC (United States); South China Normal Univ., Guangzhou (China)

Quasiparticle energies and fundamental band gaps specifically are critical properties of molecules and materials. It was rigorously established that the generalized Kohn–Sham HOMO and LUMO orbital energies are the chemical potentials of electron removal and addition and thus good approximations to band edges and fundamental gaps from a density functional approximation (DFA) with minimal delocalization error. For other quasiparticle energies, their connection to the generalized Kohn–Sham orbital energies has not been established but remains highly interesting. We provide the comparison of experimental quasiparticle energies for many finite systems with calculations from the GW Green function and localized orbitals scaling correction (LOSC), a recently developed correction to semilocal DFAs, which has minimal delocalization error. Extensive results with over 40 systems clearly show that LOSC orbital energies achieve slightly better accuracy than the GW calculations with little dependence on the semilocal DFA, supporting the use of LOSC DFA orbital energies to predict quasiparticle energies. This also leads to the calculations of excitation energies of the N-electron systems from the ground state DFA calculations of the (N – 1)-electron systems. Findings show good performance with accuracy similar to TDDFT and the delta SCF approach for valence excitations with commonly used DFAs with or without LOSC. For Rydberg states, good accuracy was obtained only with the use of LOSC DFA. Our report highlights the pathway to quasiparticle and excitation energies from ground density functional calculations.

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Research Organization:: Temple Univ., Philadelphia, PA (United States). Energy Frontier Research Center (EFRC) Center for Complex Materials from First Principles (CCM)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES); National Science Foundation (NSF)

Grant/Contract Number:: SC0012575

OSTI ID:: 1566514

Journal Information:: Journal of Physical Chemistry. A, Molecules, Spectroscopy, Kinetics, Environment, and General Theory, Vol. 123, Issue 3; ISSN 1089-5639

Publisher:: American Chemical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 26 works

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References (87)

Many-Body Theory Exposed!: Propagator Description of Quantum Mechanics in Many-Body Systems Dickhoff, Willem H.; Van Neck, Dimitri https://doi.org/10.1142/6821	book	May 2008
Interacting Electrons: Theory and Computational Approaches Martin, Richard M.; Reining, Lucia; Ceperley, David M. https://doi.org/10.1017/CBO9781139050807	book	June 2016
New Method for Calculating the One-Particle Green's Function with Application to the Electron-Gas Problem Hedin, Lars Physical Review, Vol. 139, Issue 3A https://doi.org/10.1103/PhysRev.139.A796	journal	August 1965
The GW method Aryasetiawan, F.; Gunnarsson, O. Reports on Progress in Physics, Vol. 61, Issue 3 https://doi.org/10.1088/0034-4885/61/3/002	journal	March 1998
Electronic excitations: density-functional versus many-body Green’s-function approaches Onida, Giovanni; Reining, Lucia; Rubio, Angel Reviews of Modern Physics, Vol. 74, Issue 2 https://doi.org/10.1103/RevModPhys.74.601	journal	June 2002
Fully self-consistent $GW$ self-energy of the electron gas Holm, B.; von Barth, U. Physical Review B, Vol. 57, Issue 4 https://doi.org/10.1103/PhysRevB.57.2108	journal	January 1998
Inhomogeneous Electron Gas Hohenberg, P.; Kohn, W. Physical Review, Vol. 136, Issue 3B, p. B864-B871 https://doi.org/10.1103/PhysRev.136.B864	journal	November 1964
Self-Consistent Equations Including Exchange and Correlation Effects Kohn, W.; Sham, L. J. Physical Review, Vol. 140, Issue 4A, p. A1133-A1138 https://doi.org/10.1103/PhysRev.140.A1133	journal	November 1965
Density-Functional Theory for Fractional Particle Number: Derivative Discontinuities of the Energy Perdew, John P.; Parr, Robert G.; Levy, Mel Physical Review Letters, Vol. 49, Issue 23 https://doi.org/10.1103/PhysRevLett.49.1691	journal	December 1982
Physical Content of the Exact Kohn-Sham Orbital Energies: Band Gaps and Derivative Discontinuities Perdew, John P.; Levy, Mel Physical Review Letters, Vol. 51, Issue 20 https://doi.org/10.1103/PhysRevLett.51.1884	journal	November 1983
Exact differential equation for the density and ionization energy of a many-particle system Levy, Mel; Perdew, John P.; Sahni, Viraht Physical Review A, Vol. 30, Issue 5 https://doi.org/10.1103/PhysRevA.30.2745	journal	November 1984
Comment on “Significance of the highest occupied Kohn-Sham eigenvalue” Perdew, John P.; Levy, Mel Physical Review B, Vol. 56, Issue 24 https://doi.org/10.1103/PhysRevB.56.16021	journal	December 1997
Correlated optimized effective-potential treatment of the derivative discontinuity and of the highest occupied Kohn-Sham eigenvalue: A Janak-type theorem for the optimized effective-potential model Casida, Mark E. Physical Review B, Vol. 59, Issue 7 https://doi.org/10.1103/PhysRevB.59.4694	journal	February 1999
Derivative discontinuity, bandgap and lowest unoccupied molecular orbital in density functional theory Yang, Weitao; Cohen, Aron J.; Mori-Sánchez, Paula The Journal of Chemical Physics, Vol. 136, Issue 20 https://doi.org/10.1063/1.3702391	journal	May 2012
Perspective on “Density-functional theory for fractional particle number: derivative discontinuities of the energy” Zhang, Yingkai; Yang, Weitao Theoretical Chemistry Accounts https://doi.org/10.1007/978-3-662-10421-7_57	book	January 2000
Degenerate Ground States and a Fractional Number of Electrons in Density and Reduced Density Matrix Functional Theory Yang, Weitao; Zhang, Yingkai; Ayers, Paul W. Physical Review Letters, Vol. 84, Issue 22 https://doi.org/10.1103/PhysRevLett.84.5172	journal	May 2000
Localization and Delocalization Errors in Density Functional Theory and Implications for Band-Gap Prediction Mori-Sánchez, Paula; Cohen, Aron J.; Yang, Weitao Physical Review Letters, Vol. 100, Issue 14 https://doi.org/10.1103/PhysRevLett.100.146401	journal	April 2008
Interpretation of the Kohn–Sham orbital energies as approximate vertical ionization potentials Chong, D. P.; Gritsenko, O. V.; Baerends, E. J. The Journal of Chemical Physics, Vol. 116, Issue 5 https://doi.org/10.1063/1.1430255	journal	February 2002
Physical interpretation and evaluation of the Kohn–Sham and Dyson components of the ε–I relations between the Kohn–Sham orbital energies and the ionization potentials Gritsenko, O. V.; Braïda, B.; Baerends, E. J. The Journal of Chemical Physics, Vol. 119, Issue 4 https://doi.org/10.1063/1.1582839	journal	July 2003
The power of exact conditions in electronic structure theory Bartlett, Rodney J.; Ranasinghe, Duminda S. Chemical Physics Letters, Vol. 669 https://doi.org/10.1016/j.cplett.2016.12.017	journal	February 2017
Does the ionization potential condition employed in QTP functionals mitigate the self-interaction error? Ranasinghe, Duminda S.; Margraf, Johannes T.; Jin, Yifan The Journal of Chemical Physics, Vol. 146, Issue 3 https://doi.org/10.1063/1.4973727	journal	January 2017
Towards an exact correlated orbital theory for electrons Bartlett, Rodney J. Chemical Physics Letters, Vol. 484, Issue 1-3 https://doi.org/10.1016/j.cplett.2009.10.053	journal	December 2009
Challenging adiabatic time-dependent density functional theory with a Hubbard dimer: the case of time-resolved long-range charge transfer Fuks, Johanna I.; Maitra, Neepa T. Phys. Chem. Chem. Phys., Vol. 16, Issue 28 https://doi.org/10.1039/C4CP00118D	journal	January 2014
Challenges for Density Functional Theory Cohen, Aron J.; Mori-Sánchez, Paula; Yang, Weitao Chemical Reviews, Vol. 112, Issue 1 https://doi.org/10.1021/cr200107z	journal	December 2011
Insights into Current Limitations of Density Functional Theory Cohen, A. J.; Mori-Sanchez, P.; Yang, W. Science, Vol. 321, Issue 5890 https://doi.org/10.1126/science.1158722	journal	August 2008
Development of exchange-correlation functionals with minimal many-electron self-interaction error Cohen, Aron J.; Mori-Sánchez, Paula; Yang, Weitao The Journal of Chemical Physics, Vol. 126, Issue 19 https://doi.org/10.1063/1.2741248	journal	May 2007
Coulomb-attenuated exchange energy density functionals Gill, Peter M. W.; Adamson, Ross D.; Pople, John A. Molecular Physics, Vol. 88, Issue 4 https://doi.org/10.1080/00268979609484488	journal	July 1996
Combining long-range configuration interaction with short-range density functionals Leininger, Thierry; Stoll, Hermann; Werner, Hans-Joachim Chemical Physics Letters, Vol. 275, Issue 3-4 https://doi.org/10.1016/S0009-2614(97)00758-6	journal	August 1997
A long-range correction scheme for generalized-gradient-approximation exchange functionals Iikura, Hisayoshi; Tsuneda, Takao; Yanai, Takeshi The Journal of Chemical Physics, Vol. 115, Issue 8 https://doi.org/10.1063/1.1383587	journal	August 2001
On Koopmans’ theorem in density functional theory Tsuneda, Takao; Song, Jong-Won; Suzuki, Satoshi The Journal of Chemical Physics, Vol. 133, Issue 17 https://doi.org/10.1063/1.3491272	journal	November 2010
Semiempirical hybrid density functional with perturbative second-order correlation Grimme, Stefan The Journal of Chemical Physics, Vol. 124, Issue 3 https://doi.org/10.1063/1.2148954	journal	January 2006
Doubly hybrid density functional for accurate descriptions of nonbond interactions, thermochemistry, and thermochemical kinetics Zhang, Y.; Xu, X.; Goddard, W. A. Proceedings of the National Academy of Sciences, Vol. 106, Issue 13 https://doi.org/10.1073/pnas.0901093106	journal	March 2009
Fractional Charge Behavior and Band Gap Predictions with the XYG3 Type of Doubly Hybrid Density Functionals Su, Neil Qiang; Yang, Weitao; Mori-Sánchez, Paula The Journal of Physical Chemistry A, Vol. 118, Issue 39 https://doi.org/10.1021/jp5029992	journal	June 2014
Tuned Range-Separated Hybrids in Density Functional Theory Baer, Roi; Livshits, Ester; Salzner, Ulrike Annual Review of Physical Chemistry, Vol. 61, Issue 1 https://doi.org/10.1146/annurev.physchem.012809.103321	journal	March 2010
Accurate Electron Affinities and Orbital Energies of Anions from a Nonempirically Tuned Range-Separated Density Functional Theory Approach Anderson, Lindsey N.; Oviedo, M. Belén; Wong, Bryan M. Journal of Chemical Theory and Computation, Vol. 13, Issue 4 https://doi.org/10.1021/acs.jctc.6b01249	journal	March 2017
Fundamental Gaps in Finite Systems from Eigenvalues of a Generalized Kohn-Sham Method Stein, Tamar; Eisenberg, Helen; Kronik, Leeor Physical Review Letters, Vol. 105, Issue 26 https://doi.org/10.1103/PhysRevLett.105.266802	journal	December 2010
Localized orbital scaling correction for systematic elimination of delocalization error in density functional approximations Li, Chen; Zheng, Xiao; Su, Neil Qiang National Science Review, Vol. 5, Issue 2 https://doi.org/10.1093/nsr/nwx111	journal	September 2017
An extension of the coupled cluster formalism to excited states (I) Emrich, K. Nuclear Physics A, Vol. 351, Issue 3 https://doi.org/10.1016/0375-9474(81)90179-2	journal	January 1981
A linear response, coupled-cluster theory for excitation energy Sekino, Hideo; Bartlett, Rodney J. International Journal of Quantum Chemistry, Vol. 26, Issue S18 https://doi.org/10.1002/qua.560260826	journal	March 1984
The equation-of-motion coupled-cluster method: Excitation energies of Be and CO Geertsen, Jan; Rittby, Magnus; Bartlett, Rodney J. Chemical Physics Letters, Vol. 164, Issue 1 https://doi.org/10.1016/0009-2614(89)85202-9	journal	December 1989
Calculation of properties with the coupled-cluster method Monkhorst, Hendrik J. International Journal of Quantum Chemistry, Vol. 12, Issue S11 https://doi.org/10.1002/qua.560120850	journal	January 1977
Some aspects of the time-dependent coupled-cluster approach to dynamic response functions Dalgaard, Esper; Monkhorst, Hendrik J. Physical Review A, Vol. 28, Issue 3 https://doi.org/10.1103/PhysRevA.28.1217	journal	September 1983
Excitation energies of BH, CH2 and Ne in full configuration interaction and the hierarchy CCS, CC2, CCSD and CC3 of coupled cluster models Koch, Henrik; Christiansen, Ove; Jørgensen, Poul Chemical Physics Letters, Vol. 244, Issue 1-2 https://doi.org/10.1016/0009-2614(95)00914-P	journal	September 1995
Spin-orbit coupling constants from coupled-cluster response theory Christiansen, Ove; Gauss, Jürgen; Schimmelpfennig, Bernd Physical Chemistry Chemical Physics, Vol. 2, Issue 5 https://doi.org/10.1039/a908995k	journal	January 2000
CI method for the study of general molecular potentials Buenker, Robert J.; Peyerimhoff, Sigrid D. Theoretica Chimica Acta, Vol. 12, Issue 3 https://doi.org/10.1007/BF00528266	journal	January 1968
The improved virtual orbital-complete active space configuration interaction method, a “packageable” efficient ab initio many-body method for describing electronically excited states Potts, Davin M.; Taylor, Caroline M.; Chaudhuri, Rajat K. The Journal of Chemical Physics, Vol. 114, Issue 6 https://doi.org/10.1063/1.1337053	journal	February 2001
Natural orbitals as substitutes for optimized orbitals in complete active space wavefunctions Abrams, Micah L.; Sherrill, C. David Chemical Physics Letters, Vol. 395, Issue 4-6 https://doi.org/10.1016/j.cplett.2004.07.081	journal	September 2004
Ab initio floating occupation molecular orbital-complete active space configuration interaction: An efficient approximation to CASSCF Slavíček, Petr; Martínez, Todd J. The Journal of Chemical Physics, Vol. 132, Issue 23 https://doi.org/10.1063/1.3436501	journal	June 2010
Second-order perturbation theory with a CASSCF reference function Andersson, Kerstin.; Malmqvist, Per Aake.; Roos, Bjoern O. The Journal of Physical Chemistry, Vol. 94, Issue 14 https://doi.org/10.1021/j100377a012	journal	July 1990
Second‐order perturbation theory with a complete active space self‐consistent field reference function Andersson, Kerstin; Malmqvist, Per‐Åke; Roos, Björn O. The Journal of Chemical Physics, Vol. 96, Issue 2 https://doi.org/10.1063/1.462209	journal	January 1992
Self‐Consistent Molecular Orbital Methods. X. Molecular Orbital Studies of Excited States with Minimal and Extended Basis Sets Bene, Janet E. Del; Ditchfield, R.; Pople, J. A. The Journal of Chemical Physics, Vol. 55, Issue 5 https://doi.org/10.1063/1.1676398	journal	September 1971
Single-Reference ab Initio Methods for the Calculation of Excited States of Large Molecules Dreuw, Andreas; Head-Gordon, Martin Chemical Reviews, Vol. 105, Issue 11 https://doi.org/10.1021/cr0505627	journal	November 2005
On the calculation of multiplet energies by the hartree-fock-slater method Ziegler, Tom; Rauk, Arvi; Baerends, Evert J. Theoretica Chimica Acta, Vol. 43, Issue 3 https://doi.org/10.1007/BF00551551	journal	January 1977
TD-DFT benchmarks: A review Laurent, Adèle D.; Jacquemin, Denis International Journal of Quantum Chemistry, Vol. 113, Issue 17 https://doi.org/10.1002/qua.24438	journal	April 2013
On the determination of excitation energies using density functional theory Tozer, David J.; Handy, Nicholas C. Physical Chemistry Chemical Physics, Vol. 2, Issue 10 https://doi.org/10.1039/a910321j	journal	January 2000
Density Functional Vertical Self-Consistent Reaction Field Theory for Solvatochromism Studies of Solvent-Sensitive Dyes Liu, Tiqing; Han, Wen-Ge; Himo, Fahmi The Journal of Physical Chemistry A, Vol. 108, Issue 16 https://doi.org/10.1021/jp031062p	journal	April 2004
Trapping of excitons at chemical defects in polyethylene Ceresoli, D.; Tosatti, E.; Scandolo, S. The Journal of Chemical Physics, Vol. 121, Issue 13 https://doi.org/10.1063/1.1783876	journal	October 2004
Rydberg energies using excited state density functional theory Cheng, Chiao-Lun; Wu, Qin; Van Voorhis, Troy The Journal of Chemical Physics, Vol. 129, Issue 12 https://doi.org/10.1063/1.2977989	journal	September 2008
$Δ$ self-consistent field method to obtain potential energy surfaces of excited molecules on surfaces Gavnholt, Jeppe; Olsen, Thomas; Engelund, Mads Physical Review B, Vol. 78, Issue 7 https://doi.org/10.1103/PhysRevB.78.075441	journal	August 2008
Self-consistent-field calculations of core excited states Besley, Nicholas A.; Gilbert, Andrew T. B.; Gill, Peter M. W. The Journal of Chemical Physics, Vol. 130, Issue 12 https://doi.org/10.1063/1.3092928	journal	March 2009
Assessment of the ΔSCF density functional theory approach for electronic excitations in organic dyes Kowalczyk, Tim; Yost, Shane R.; Voorhis, Troy Van The Journal of Chemical Physics, Vol. 134, Issue 5 https://doi.org/10.1063/1.3530801	journal	February 2011
Vertical excitation energies from the adiabatic connection Becke, Axel D. The Journal of Chemical Physics, Vol. 145, Issue 19 https://doi.org/10.1063/1.4967813	journal	November 2016
Double excitations within time-dependent density functional theory linear response Maitra, Neepa T.; Zhang, Fan; Cave, Robert J. The Journal of Chemical Physics, Vol. 120, Issue 13 https://doi.org/10.1063/1.1651060	journal	April 2004
Conical intersections and double excitations in time-dependent density functional theory Levine, Benjamin G.; Ko, Chaehyuk; Quenneville, Jason Molecular Physics, Vol. 104, Issue 5-7 https://doi.org/10.1080/00268970500417762	journal	March 2006
Improving virtual Kohn–Sham orbitals and eigenvalues: Application to excitation energies and static polarizabilities Tozer, David J.; Handy, Nicholas C. The Journal of Chemical Physics, Vol. 109, Issue 23 https://doi.org/10.1063/1.477711	journal	December 1998
Molecular excitation energies to high-lying bound states from time-dependent density-functional response theory: Characterization and correction of the time-dependent local density approximation ionization threshold Casida, Mark E.; Jamorski, Christine; Casida, Kim C. The Journal of Chemical Physics, Vol. 108, Issue 11 https://doi.org/10.1063/1.475855	journal	March 1998
Asymptotic correction approach to improving approximate exchange–correlation potentials: Time-dependent density-functional theory calculations of molecular excitation spectra Casida, Mark E.; Salahub, Dennis R. The Journal of Chemical Physics, Vol. 113, Issue 20 https://doi.org/10.1063/1.1319649	journal	November 2000
The importance of the asymptotic exchange-correlation potential in density functional theory Tozer, David J.; Handy, Nicholas C. Molecular Physics, Vol. 101, Issue 17 https://doi.org/10.1080/0026897031000094443	journal	September 2003
Does density functional theory contribute to the understanding of excited states of unsaturated organic compounds? Tozer, David J.; Amos, Roger D.; Handy, Nicholas C. Molecular Physics, Vol. 97, Issue 7 https://doi.org/10.1080/00268979909482888	journal	October 1999
Long-range charge-transfer excited states in time-dependent density functional theory require non-local exchange Dreuw, Andreas; Weisman, Jennifer L.; Head-Gordon, Martin The Journal of Chemical Physics, Vol. 119, Issue 6 https://doi.org/10.1063/1.1590951	journal	August 2003
Failure of Time-Dependent Density Functional Theory for Long-Range Charge-Transfer Excited States: The Zincbacteriochlorin−Bacteriochlorin and Bacteriochlorophyll−Spheroidene Complexes Dreuw, Andreas; Head-Gordon, Martin Journal of the American Chemical Society, Vol. 126, Issue 12 https://doi.org/10.1021/ja039556n	journal	March 2004
First-principles $GW$ calculations for fullerenes, porphyrins, phtalocyanine, and other molecules of interest for organic photovoltaic applications Blase, X.; Attaccalite, C.; Olevano, V. Physical Review B, Vol. 83, Issue 11 https://doi.org/10.1103/PhysRevB.83.115103	journal	March 2011
Accurate Ionization Potentials and Electron Affinities of Acceptor Molecules III: A Benchmark of GW Methods Knight, Joseph W.; Wang, Xiaopeng; Gallandi, Lukas Journal of Chemical Theory and Computation, Vol. 12, Issue 2 https://doi.org/10.1021/acs.jctc.5b00871	journal	January 2016
Excitation energies from particle-particle random phase approximation: Davidson algorithm and benchmark studies Yang, Yang; Peng, Degao; Lu, Jianfeng The Journal of Chemical Physics, Vol. 141, Issue 12 https://doi.org/10.1063/1.4895792	journal	September 2014
Accurate spin-dependent electron liquid correlation energies for local spin density calculations: a critical analysis Vosko, S. H.; Wilk, L.; Nusair, M. Canadian Journal of Physics, Vol. 58, Issue 8 https://doi.org/10.1139/p80-159	journal	August 1980
Generalized Gradient Approximation Made Simple Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868 https://doi.org/10.1103/PhysRevLett.77.3865	journal	October 1996
Density‐functional thermochemistry. III. The role of exact exchange Becke, Axel D. The Journal of Chemical Physics, Vol. 98, Issue 7, p. 5648-5652 https://doi.org/10.1063/1.464913	journal	April 1993
Photoelectron spectroscopy of azulenes Dougherty, D.; Lewis, J.; Nauman, R. V. Journal of Electron Spectroscopy and Related Phenomena, Vol. 19, Issue 1 https://doi.org/10.1016/0368-2048(80)80032-6	journal	January 1980
Breaking the Theoretical Scaling Limit for Predicting Quasiparticle Energies: The Stochastic $G W$ Approach Neuhauser, Daniel; Gao, Yi; Arntsen, Christopher Physical Review Letters, Vol. 113, Issue 7 https://doi.org/10.1103/PhysRevLett.113.076402	journal	August 2014
Stochastic GW Calculations for Molecules Vlček, Vojtěch; Rabani, Eran; Neuhauser, Daniel Journal of Chemical Theory and Computation, Vol. 13, Issue 10 https://doi.org/10.1021/acs.jctc.7b00770	journal	September 2017
Atomic and Molecular Electron Affinities: Photoelectron Experiments and Theoretical Computations Rienstra-Kiracofe, Jonathan C.; Tschumper, Gregory S.; Schaefer, Henry F. Chemical Reviews, Vol. 102, Issue 1 https://doi.org/10.1021/cr990044u	journal	January 2002
Benchmarks for electronically excited states: CASPT2, CC2, CCSD, and CC3 Schreiber, Marko; Silva-Junior, Mario R.; Sauer, Stephan P. A. The Journal of Chemical Physics, Vol. 128, Issue 13 https://doi.org/10.1063/1.2889385	journal	April 2008
Communication: Can excitation energies be obtained from orbital energies in a correlated orbital theory? Haiduke, Roberto Luiz Andrade; Bartlett, Rodney J. The Journal of Chemical Physics, Vol. 149, Issue 13 https://doi.org/10.1063/1.5052442	journal	October 2018
An extension of the coupled cluster formalism to excited states Emrich, K. Nuclear Physics A, Vol. 351, Issue 3 https://doi.org/10.1016/0375-9474(81)90180-9	journal	January 1981
Density-functional exchange-correlation potentials and orbital eigenvalues for light atoms Almbladh, C. O.; Pedroza, A. C. Physical Review A, Vol. 29, Issue 5 https://doi.org/10.1103/physreva.29.2322	journal	May 1984
Exact results for the charge and spin densities, exchange-correlation potentials, and density-functional eigenvalues Almbladh, C. -O.; von Barth, U. Physical Review B, Vol. 31, Issue 6 https://doi.org/10.1103/physrevb.31.3231	journal	March 1985
Exchange and Correlation in Open Systems of Fluctuating Electron Number Perdew, John P.; Ruzsinszky, Adrienn; Csonka, Gábor I. arXiv https://doi.org/10.48550/arxiv.cond-mat/0702283	text	January 2007

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