Exploiting a derivative discontinuity estimate for accurate G0W0 ionization potentials and electron affinities

Mejia-Rodriguez, Daniel

doi:10.1088/2516-1075/ad3124

Title: Exploiting a derivative discontinuity estimate for accurate G₀W₀ ionization potentials and electron affinities

Journal Article · 18 March 2024 · Electronic Structure

DOI: https://doi.org/10.1088/2516-1075/ad3124 · OSTI ID:2324678

^[1]

Pacific Northwest National Laboratory (PNNL), Richland, WA (United States)

The GW approximation has become an important tool for predicting charged excitations of isolated molecules and condensed systems. Its popularity can be attributed to many factors, including a favorable scaling and relatively good accuracy. In practical applications, the GW is often performed as a one-shot perturbation known as $$G_0W_0$$. Unfortunately, $$G_0W_0$$ suffers from a strong starting point dependence and is often not as accurate as one would need. Self-consistent GW methodologies alleviate these problems but come with a marked increase in computational cost. In this manuscript, we propose the use of an estimate of the exchange-correlation derivative discontinuity to provide a remarkably good starting point for $$G_0W_0$$ calculations, yielding ionization potentials and electron affinities with eigenvalue self-consistent GW quality at no additional cost. We assess the quality of the resulting methodology with the GW100 benchmark set and compare its advantages over other similar methods.

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Research Organization:: Pacific Northwest National Laboratory (PNNL), Richland, WA (United States)

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

Grant/Contract Number:: AC05-76RL01830; FWP 70942

OSTI ID:: 2324678

Alternate ID(s):: OSTI ID: 2320281; OSTI ID: 2429499

Report Number(s):: PNNL-SA-193154

Journal Information:: Electronic Structure, Vol. 6, Issue 1; ISSN 2516-1075

Publisher:: IOP ScienceCopyright Statement

Country of Publication:: United States

Language:: English

References (101)

How Accurately Can DFT Describe Non-valence Anions? Thiam, Guillaume; Rabilloud, Franck Journal of Chemical Theory and Computation, Vol. 19, Issue 10 https://doi.org/10.1021/acs.jctc.3c00099	journal	April 2023
Koopmans Spectral Functionals in Periodic Boundary Conditions Colonna, Nicola; De Gennaro, Riccardo; Linscott, Edward Journal of Chemical Theory and Computation, Vol. 18, Issue 9 https://doi.org/10.1021/acs.jctc.2c00161	journal	August 2022
The analog of Koopmans’ theorem for virtual Kohn–Sham orbital energies Gritsenko, Oleg; Baerends, Evert Jan Canadian Journal of Chemistry, Vol. 87, Issue 10 https://doi.org/10.1139/V09-088	journal	October 2009
Bridging density-functional and many-body perturbation theory: Orbital-density dependence in electronic-structure functionals Ferretti, Andrea; Dabo, Ismaila; Cococcioni, Matteo Physical Review B, Vol. 89, Issue 19 https://doi.org/10.1103/PhysRevB.89.195134	journal	May 2014
The QTP family of consistent functionals and potentials in Kohn-Sham density functional theory Jin, Yifan; Bartlett, Rodney J. The Journal of Chemical Physics, Vol. 145, Issue 3 https://doi.org/10.1063/1.4955497	journal	July 2016
Fractional-charge and fractional-spin errors in range-separated density-functional theory Mussard, Bastien; Toulouse, Julien Molecular Physics, Vol. 115, Issue 1-2 https://doi.org/10.1080/00268976.2016.1213910	journal	August 2016
Koopmans-compliant functionals and their performance against reference molecular data Borghi, Giovanni; Ferretti, Andrea; Nguyen, Ngoc Linh Physical Review B, Vol. 90, Issue 7 https://doi.org/10.1103/PhysRevB.90.075135	journal	August 2014
Approximating Quasiparticle and Excitation Energies from Ground State Generalized Kohn–Sham Calculations Mei, Yuncai; Li, Chen; Su, Neil Qiang The Journal of Physical Chemistry A, Vol. 123, Issue 3 https://doi.org/10.1021/acs.jpca.8b10380	journal	December 2018
Self-energy operators and exchange-correlation potentials in semiconductors Godby, R. W.; Schlüter, M.; Sham, L. J. Physical Review B, Vol. 37, Issue 17 https://doi.org/10.1103/PhysRevB.37.10159	journal	June 1988
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
Instability of stable negative ions in the Xα method or other local density functional schemes Schwarz, Karlheinz Chemical Physics Letters, Vol. 57, Issue 4 https://doi.org/10.1016/0009-2614(78)85330-5	journal	August 1978
First-Principles Theory of Quasiparticles: Calculation of Band Gaps in Semiconductors and Insulators Hybertsen, Mark S.; Louie, Steven G. Physical Review Letters, Vol. 55, Issue 13 https://doi.org/10.1103/PhysRevLett.55.1418	journal	September 1985
Gaussian basis sets of quadruple zeta valence quality for atoms H–Kr Weigend, Florian; Furche, Filipp; Ahlrichs, Reinhart The Journal of Chemical Physics, Vol. 119, Issue 24 https://doi.org/10.1063/1.1627293	journal	December 2003
NWChem: Recent and Ongoing Developments Mejia-Rodriguez, Daniel; Aprà, Edoardo; Autschbach, Jochen Journal of Chemical Theory and Computation, Vol. 19, Issue 20 https://doi.org/10.1021/acs.jctc.3c00421	journal	July 2023
Scalable Molecular GW Calculations: Valence and Core Spectra Mejia-Rodriguez, Daniel; Kunitsa, Alexander; Aprà, Edoardo Journal of Chemical Theory and Computation, Vol. 17, Issue 12 https://doi.org/10.1021/acs.jctc.1c00738	journal	December 2021
Piecewise linearity, freedom from self-interaction, and a Coulomb asymptotic potential: three related yet inequivalent properties of the exact density functional Kronik, Leeor; Kümmel, Stephan Physical Chemistry Chemical Physics, Vol. 22, Issue 29 https://doi.org/10.1039/D0CP02564J	journal	January 2020
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
Benchmark of GW Approaches for the GW 100 Test Set Caruso, Fabio; Dauth, Matthias; van Setten, Michiel J. Journal of Chemical Theory and Computation, Vol. 12, Issue 10 https://doi.org/10.1021/acs.jctc.6b00774	journal	September 2016
Quasi-Particle Self-Consistent GW for Molecules Kaplan, F.; Harding, M. E.; Seiler, C. Journal of Chemical Theory and Computation, Vol. 12, Issue 6 https://doi.org/10.1021/acs.jctc.5b01238	journal	May 2016
Long-Range Corrected DFT Meets GW : Vibrationally Resolved Photoelectron Spectra from First Principles Gallandi, Lukas; Körzdörfer, Thomas Journal of Chemical Theory and Computation, Vol. 11, Issue 11 https://doi.org/10.1021/acs.jctc.5b00820	journal	October 2015
Excitation energies expressed as orbital energies of Kohn–Sham density functional theory with long‐range corrected functionals Hirao, Kimihiko; Chan, Bun; Song, Jong‐Won Journal of Computational Chemistry, Vol. 41, Issue 14 https://doi.org/10.1002/jcc.26181	journal	February 2020
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
Hartree–Fock exchange fitting basis sets for H to Rn Weigend, Florian Journal of Computational Chemistry, Vol. 29, Issue 2 https://doi.org/10.1002/jcc.20702	journal	January 2007
Solution of Sparse Indefinite Systems of Linear Equations Paige, C. C.; Saunders, M. A. SIAM Journal on Numerical Analysis, Vol. 12, Issue 4 https://doi.org/10.1137/0712047	journal	September 1975
Renormalized Singles with Correlation inGWGreen’s Function Theory for Accurate Quasiparticle Energies Li, Jiachen; Yang, Weitao The Journal of Physical Chemistry Letters, Vol. 13, Issue 40 https://doi.org/10.1021/acs.jpclett.2c02051	journal	October 2022
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
Absolute hardness: companion parameter to absolute electronegativity Parr, Robert G.; Pearson, Ralph G. Journal of the American Chemical Society, Vol. 105, Issue 26 https://doi.org/10.1021/ja00364a005	journal	December 1983
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
Hardness of molecules and bandgap of solids from a generalized gradient approximation exchange energy functional Carmona-Espíndola, Javier; Flores, Anaid; Gázquez, José L. The Journal of Chemical Physics, Vol. 157, Issue 11 https://doi.org/10.1063/5.0096678	journal	September 2022
Concerning the applicability of density functional methods to atomic and molecular negative ions Galbraith, John Morrison; Schaefer, Henry F. The Journal of Chemical Physics, Vol. 105, Issue 2 https://doi.org/10.1063/1.471933	journal	July 1996
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
Quasiparticle Self-Consistent G W Theory van Schilfgaarde, M.; Kotani, Takao; Faleev, S. Physical Review Letters, Vol. 96, Issue 22 https://doi.org/10.1103/PhysRevLett.96.226402	journal	June 2006
Discontinuous Nature of the Exchange-Correlation Functional in Strongly Correlated Systems Mori-Sánchez, Paula; Cohen, Aron J.; Yang, Weitao Physical Review Letters, Vol. 102, Issue 6 https://doi.org/10.1103/PhysRevLett.102.066403	journal	February 2009
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
Bloch's theorem in orbital-density-dependent functionals: Band structures from Koopmans spectral functionals De Gennaro, Riccardo; Colonna, Nicola; Linscott, Edward Physical Review B, Vol. 106, Issue 3 https://doi.org/10.1103/PhysRevB.106.035106	journal	July 2022
Levels of self-consistency in the GW approximation Stan, Adrian; Dahlen, Nils Erik; van Leeuwen, Robert The Journal of Chemical Physics, Vol. 130, Issue 11 https://doi.org/10.1063/1.3089567	journal	March 2009
Towards fully automated GW band structure calculations: What we can learn from 60.000 self-energy evaluations Rasmussen, Asbjørn; Deilmann, Thorsten; Thygesen, Kristian S. npj Computational Materials, Vol. 7, Issue 1 https://doi.org/10.1038/s41524-020-00480-7	journal	January 2021
Self-consistent G W calculations for semiconductors and insulators Shishkin, M.; Kresse, G. Physical Review B, Vol. 75, Issue 23 https://doi.org/10.1103/PhysRevB.75.235102	journal	June 2007
Segmented Contracted Basis Sets Optimized for Nuclear Magnetic Shielding Jensen, Frank Journal of Chemical Theory and Computation, Vol. 11, Issue 1 https://doi.org/10.1021/ct5009526	journal	December 2014
Koopmans-Compliant Functionals and Potentials and Their Application to the GW100 Test Set Colonna, Nicola; Nguyen, Ngoc Linh; Ferretti, Andrea Journal of Chemical Theory and Computation, Vol. 15, Issue 3 https://doi.org/10.1021/acs.jctc.8b00976	journal	January 2019
Automatic Generation of Auxiliary Basis Sets Stoychev, Georgi L.; Auer, Alexander A.; Neese, Frank Journal of Chemical Theory and Computation, Vol. 13, Issue 2 https://doi.org/10.1021/acs.jctc.6b01041	journal	January 2017
Koopmans-like Approximation in the Kohn−Sham Method and the Impact of the Frozen Core Approximation on the Computation of the Reactivity Parameters of the Density Functional Theory Vargas, Rubicelia; Garza, Jorge; Cedillo, Andrés The Journal of Physical Chemistry A, Vol. 109, Issue 39 https://doi.org/10.1021/jp052111w	journal	September 2005
Comment on “Concerning the applicability of density functional methods to atomic and molecular negative ions” [J. Chem. Phys. 105 , 862 (1996)] Rösch, Notker; Trickey, S. B. The Journal of Chemical Physics, Vol. 106, Issue 21 https://doi.org/10.1063/1.473946	journal	June 1997
Improving Rydberg Excitations within Time-Dependent Density Functional Theory with Generalized Gradient Approximations: The Exchange-Enhancement-for-Large-Gradient Scheme Li, Shaohong L.; Truhlar, Donald G. Journal of Chemical Theory and Computation, Vol. 11, Issue 7 https://doi.org/10.1021/acs.jctc.5b00369	journal	June 2015
Renormalized Singles Green’s Function for Quasi-Particle Calculations beyond the G₀W₀ Approximation Jin, Ye; Su, Neil Qiang; Yang, Weitao The Journal of Physical Chemistry Letters, Vol. 10, Issue 3 https://doi.org/10.1021/acs.jpclett.8b03337	journal	January 2019
First-Principles Photoemission Spectroscopy and Orbital Tomography in Molecules from Koopmans-Compliant Functionals Nguyen, Ngoc Linh; Borghi, Giovanni; Ferretti, Andrea Physical Review Letters, Vol. 114, Issue 16 https://doi.org/10.1103/PhysRevLett.114.166405	journal	April 2015
Multiplicity of solutions to G W -type approximations Tandetzky, F.; Dewhurst, J. K.; Sharma, S. Physical Review B, Vol. 92, Issue 11 https://doi.org/10.1103/PhysRevB.92.115125	journal	September 2015
Negative Electron Affinities and Derivative Discontinuity Contribution from a Generalized Gradient Approximation Exchange Functional Carmona-Espíndola, Javier; Gázquez, José L.; Vela, Alberto The Journal of Physical Chemistry A, Vol. 124, Issue 7 https://doi.org/10.1021/acs.jpca.9b10956	journal	January 2020
An optimally tuned range-separated hybrid starting point for ab initio GW plus Bethe–Salpeter equation calculations of molecules McKeon, Caroline A.; Hamed, Samia M.; Bruneval, Fabien The Journal of Chemical Physics, Vol. 157, Issue 7 https://doi.org/10.1063/5.0097582	journal	August 2022
Quantum Theory of the Dielectric Constant in Real Solids Adler, Stephen L. Physical Review, Vol. 126, Issue 2 https://doi.org/10.1103/PhysRev.126.413	journal	April 1962
Optimal Tuning Perspective of Range-Separated Double Hybrid Functionals Prokopiou, Georgia; Hartstein, Michal; Govind, Niranjan Journal of Chemical Theory and Computation, Vol. 18, Issue 4 https://doi.org/10.1021/acs.jctc.2c00082	journal	April 2022
Discontinuity of the exchange-correlation potential from a density-functional viewpoint Kohn, W. Physical Review B, Vol. 33, Issue 6 https://doi.org/10.1103/PhysRevB.33.4331	journal	March 1986
Recommendation of Orbitals for G₀W₀ Calculations on Molecules and Crystals Zhang, Linyao; Shu, Yinan; Xing, Chang Journal of Chemical Theory and Computation, Vol. 18, Issue 6 https://doi.org/10.1021/acs.jctc.2c00242	journal	May 2022
The GW -Method for Quantum Chemistry Applications: Theory and Implementation van Setten, M. J.; Weigend, F.; Evers, F. Journal of Chemical Theory and Computation, Vol. 9, Issue 1 https://doi.org/10.1021/ct300648t	journal	December 2012
NWChem: Past, present, and future Aprà, E.; Bylaska, E. J.; de Jong, W. A. The Journal of Chemical Physics, Vol. 152, Issue 18 https://doi.org/10.1063/5.0004997	journal	May 2020
Outer-valence Electron Spectra of Prototypical Aromatic Heterocycles from an Optimally Tuned Range-Separated Hybrid Functional Egger, David A.; Weissman, Shira; Refaely-Abramson, Sivan Journal of Chemical Theory and Computation, Vol. 10, Issue 5 https://doi.org/10.1021/ct400956h	journal	April 2014
On some approximations in applications of X α theory Dunlap, B. I.; Connolly, J. W. D.; Sabin, J. R. The Journal of Chemical Physics, Vol. 71, Issue 8 https://doi.org/10.1063/1.438728	journal	October 1979
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
Basis Set Selection for Molecular Core-Level GW Calculations Mejia-Rodriguez, Daniel; Kunitsa, Alexander; Aprà, Edoardo Journal of Chemical Theory and Computation, Vol. 18, Issue 8 https://doi.org/10.1021/acs.jctc.2c00247	journal	July 2022
The GW Miracle in Many-Body Perturbation Theory for the Ionization Potential of Molecules Bruneval, Fabien; Dattani, Nike; van Setten, Michiel J. Frontiers in Chemistry, Vol. 9 https://doi.org/10.3389/fchem.2021.749779	journal	December 2021
Accurate Ionization Potentials and Electron Affinities of Acceptor Molecules II: Non-Empirically Tuned Long-Range Corrected Hybrid Functionals Gallandi, Lukas; Marom, Noa; Rinke, Patrick Journal of Chemical Theory and Computation, Vol. 12, Issue 2 https://doi.org/10.1021/acs.jctc.5b00873	journal	January 2016
Testing variations of the GW approximation on strongly correlated transition metal oxides: hematite (α-Fe2O3) as a benchmark Liao, Peilin; Carter, Emily A. Physical Chemistry Chemical Physics, Vol. 13, Issue 33 https://doi.org/10.1039/c1cp20829b	journal	January 2011
The GW approximation: content, successes and limitations: The GW approximation Reining, Lucia Wiley Interdisciplinary Reviews: Computational Molecular Science, Vol. 8, Issue 3 https://doi.org/10.1002/wcms.1344	journal	December 2017
Low-Order Scaling Quasiparticle Self-Consistent GW for Molecules Förster, Arno; Visscher, Lucas Frontiers in Chemistry, Vol. 9 https://doi.org/10.3389/fchem.2021.736591	journal	September 2021
Electron correlation in semiconductors and insulators: Band gaps and quasiparticle energies Hybertsen, Mark S.; Louie, Steven G. Physical Review B, Vol. 34, Issue 8, p. 5390-5413 https://doi.org/10.1103/PhysRevB.34.5390	journal	October 1986
Coulombic potential energy integrals and approximations Whitten, J. L. The Journal of Chemical Physics, Vol. 58, Issue 10 https://doi.org/10.1063/1.1679012	journal	May 1973
Generalized gradient approximation exchange energy functional with correct asymptotic behavior of the corresponding potential Carmona-Espíndola, Javier; Gázquez, José L.; Vela, Alberto The Journal of Chemical Physics, Vol. 142, Issue 5 https://doi.org/10.1063/1.4906606	journal	February 2015
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
Generalized Gradient Approximation Exchange Energy Functional with Near-Best Semilocal Performance Carmona-Espíndola, Javier; Gázquez, José L.; Vela, Alberto Journal of Chemical Theory and Computation, Vol. 15, Issue 1 https://doi.org/10.1021/acs.jctc.8b00998	journal	November 2018
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
All-Electron Self-Consistent G W Approximation: Application to Si, MnO, and NiO Faleev, Sergey V.; van Schilfgaarde, Mark; Kotani, Takao Physical Review Letters, Vol. 93, Issue 12 https://doi.org/10.1103/PhysRevLett.93.126406	journal	September 2004
Density-Functional Theory of the Energy Gap Sham, L. J.; Schlüter, M. Physical Review Letters, Vol. 51, Issue 20 https://doi.org/10.1103/PhysRevLett.51.1888	journal	November 1983
Horizontal vectorization of electron repulsion integrals Pritchard, Benjamin P.; Chow, Edmond Journal of Computational Chemistry, Vol. 37, Issue 28 https://doi.org/10.1002/jcc.24483	journal	September 2016
Orbital Localization, Charge Transfer, and Band Gaps in Semilocal Density-Functional Theory Armiento, R.; Kümmel, S. Physical Review Letters, Vol. 111, Issue 3 https://doi.org/10.1103/PhysRevLett.111.036402	journal	July 2013
Koopmans’ condition for density-functional theory Dabo, Ismaila; Ferretti, Andrea; Poilvert, Nicolas Physical Review B, Vol. 82, Issue 11 https://doi.org/10.1103/PhysRevB.82.115121	journal	September 2010
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
One-Shot Approach for Enforcing Piecewise Linearity on Hybrid Functionals: Application to Band Gap Predictions Yang, Jing; Falletta, Stefano; Pasquarello, Alfredo The Journal of Physical Chemistry Letters, Vol. 13, Issue 13 https://doi.org/10.1021/acs.jpclett.2c00414	journal	March 2022
Benchmark of G W methods for azabenzenes Marom, Noa; Caruso, Fabio; Ren, Xinguo Physical Review B, Vol. 86, Issue 24 https://doi.org/10.1103/PhysRevB.86.245127	journal	December 2012
Conceptual density functional theory: status, prospects, issues Geerlings, Paul; Chamorro, Eduardo; Chattaraj, Pratim Kumar Theoretical Chemistry Accounts, Vol. 139, Issue 2 https://doi.org/10.1007/s00214-020-2546-7	journal	January 2020
Variational minimization of orbital-density-dependent functionals Borghi, Giovanni; Park, Cheol-Hwan; Nguyen, Ngoc Linh Physical Review B, Vol. 91, Issue 15 https://doi.org/10.1103/PhysRevB.91.155112	journal	April 2015
Dielectric Constant with Local Field Effects Included Wiser, Nathan Physical Review, Vol. 129, Issue 1 https://doi.org/10.1103/PhysRev.129.62	journal	January 1963
Unified description of ground and excited states of finite systems: The self-consistent G W approach Caruso, F.; Rinke, P.; Ren, X. Physical Review B, Vol. 86, Issue 8 https://doi.org/10.1103/PhysRevB.86.081102	journal	August 2012
Simple eigenvalue-self-consistent Δ¯GW0 Vlček, Vojtěch; Baer, Roi; Rabani, Eran The Journal of Chemical Physics, Vol. 149, Issue 17 https://doi.org/10.1063/1.5042785	journal	November 2018
Donor and acceptor levels of organic photovoltaic compounds from first principles Dabo, Ismaila; Ferretti, Andrea; Park, Cheol-Hwan Phys. Chem. Chem. Phys., Vol. 15, Issue 2 https://doi.org/10.1039/C2CP43491A	journal	January 2013
GW 100: Benchmarking G ₀ W ₀ for Molecular Systems van Setten, Michiel J.; Caruso, Fabio; Sharifzadeh, Sahar Journal of Chemical Theory and Computation, Vol. 11, Issue 12 https://doi.org/10.1021/acs.jctc.5b00453	journal	November 2015
First-Principles Photoemission Spectroscopy of DNA and RNA Nucleobases from Koopmans-Compliant Functionals Nguyen, Ngoc Linh; Borghi, Giovanni; Ferretti, Andrea Journal of Chemical Theory and Computation, Vol. 12, Issue 8 https://doi.org/10.1021/acs.jctc.6b00145	journal	July 2016
Size-Dependence of Nonempirically Tuned DFT Starting Points for G ₀ W ₀ Applied to π-Conjugated Molecular Chains Bois, Juliana; Körzdörfer, Thomas Journal of Chemical Theory and Computation, Vol. 13, Issue 10 https://doi.org/10.1021/acs.jctc.7b00557	journal	September 2017
Twelve outstanding problems in ground-state density functional theory: A bouquet of puzzles Ruzsinszky, Adrienn; Perdew, John P. Computational and Theoretical Chemistry, Vol. 963, Issue 1 https://doi.org/10.1016/j.comptc.2010.09.002	journal	January 2011
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
Delocalization Error and “Functional Tuning” in Kohn–Sham Calculations of Molecular Properties Autschbach, Jochen; Srebro, Monika Accounts of Chemical Research, Vol. 47, Issue 8 https://doi.org/10.1021/ar500171t	journal	June 2014
Fully self-consistent G W and quasiparticle self-consistent G W for molecules Koval, P.; Foerster, D.; Sánchez-Portal, D. Physical Review B, Vol. 89, Issue 15 https://doi.org/10.1103/PhysRevB.89.155417	journal	April 2014
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
The dependence on and continuity of the energy and other molecular properties with respect to the number of electrons Ayers, Paul W. Journal of Mathematical Chemistry, Vol. 43, Issue 1 https://doi.org/10.1007/s10910-006-9195-5	journal	December 2006
Benchmarking the Starting Points of the GW Approximation for Molecules Bruneval, Fabien; Marques, Miguel A. L. Journal of Chemical Theory and Computation, Vol. 9, Issue 1 https://doi.org/10.1021/ct300835h	journal	December 2012
Koopmans-Compliant Spectral Functionals for Extended Systems Nguyen, Ngoc Linh; Colonna, Nicola; Ferretti, Andrea Physical Review X, Vol. 8, Issue 2 https://doi.org/10.1103/PhysRevX.8.021051	journal	May 2018
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
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
Benchmark of GW Methods for Core-Level Binding Energies Li, Jiachen; Jin, Ye; Rinke, Patrick Journal of Chemical Theory and Computation, Vol. 18, Issue 12 https://doi.org/10.1021/acs.jctc.2c00617	journal	November 2022
Excitation Gaps of Finite-Sized Systems from Optimally Tuned Range-Separated Hybrid Functionals Kronik, Leeor; Stein, Tamar; Refaely-Abramson, Sivan Journal of Chemical Theory and Computation, Vol. 8, Issue 5 https://doi.org/10.1021/ct2009363	journal	April 2012
Screening in Orbital-Density-Dependent Functionals Colonna, Nicola; Nguyen, Ngoc Linh; Ferretti, Andrea Journal of Chemical Theory and Computation, Vol. 14, Issue 5 https://doi.org/10.1021/acs.jctc.7b01116	journal	March 2018
Koopmans-Compliant Functionals and Potentials and Their Application to the GW100 Test Set Nicola, Colonna,; Linh, Nguyen, Ngoc; Andrea, Ferretti, Materials Cloud https://doi.org/10.24435/materialscloud:2020.0004/v1	dataset	January 2020

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Title: Exploiting a derivative discontinuity estimate for accurate G0W0 ionization potentials and electron affinities

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Title: Exploiting a derivative discontinuity estimate for accurate G₀W₀ ionization potentials and electron affinities