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; Neaton, Jeffrey B.

doi:10.1063/5.0097582

Title: An optimally tuned range-separated hybrid starting point for ab initio GW plus Bethe–Salpeter equation calculations of molecules

Journal Article · Wed Aug 17 00:00:00 EDT 2022 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/5.0097582· OSTI ID:1882232

; Hamed, Samia M.;

;

The ab initio GW plus Bethe–Salpeter equation (GW-BSE, where G is the one particle Green's function and W is the screened Coulomb interaction) approach has emerged as a leading method for predicting excitations in both solids and molecules with a predictive power contingent upon several factors. Among these factors are the (1) generalized Kohn–Sham eigensystem used to construct the GW self-energy and to solve the BSE and (2) the efficacy and suitability of the Tamm–Dancoff approximation. Here, we present a detailed benchmark study of low-lying singlet excitations from a generalized Kohn–Sham (gKS) starting point based on an optimally tuned range-separated hybrid (OTRSH) functional. We show that the use of this gKS starting point with one-shot G0W0 and G0W0-BSE leads to the lowest mean absolute errors (MAEs) and mean signed errors (MSEs), with respect to high-accuracy reference values, demonstrated in the literature thus far for the ionization potentials of the GW100 benchmark set and for low-lying neutral excitations of Thiel’s set molecules in the gas phase, without the need for self-consistency. The MSEs and MAEs of one-shot G0W0-BSE@OTRSH excitation energies are comparable to or lower than those obtained with other functional starting points after self-consistency. Additionally, we compare these results with linear-response time-dependent density functional theory (TDDFT) calculations and find GW-BSE to be superior to TDDFT when calculations are based on the same exchange-correlation functional. This work demonstrates tuned range-separated hybrids used in combination with GW and GW-BSE can greatly suppress starting point dependence for molecules, leading to accuracy similar to that for higher-order wavefunction-based theories for molecules without the need for costlier iterations to self-consistency.

View Accepted Manuscript (Publisher)

Cite

Export

Save

Sponsoring Organization:: USDOE

Grant/Contract Number:: AC02-05CH11231; 2022-096018

OSTI ID:: 1882232

Journal Information:: Journal of Chemical Physics, Journal Name: Journal of Chemical Physics Vol. 157 Journal Issue: 7; ISSN 0021-9606

Publisher:: American Institute of PhysicsCopyright Statement

Country of Publication:: United States

Language:: English

References (80)

Ionized, electron-attached, and excited states of molecular systems with spin–orbit coupling: Two-component GW and Bethe–Salpeter implementations Holzer, Christof; Klopper, Wim The Journal of Chemical Physics, Vol. 150, Issue 20 https://doi.org/10.1063/1.5094244	journal	May 2019
Screening mixing GW/Bethe–Salpeter approach for triplet states of organic molecules Ziaei, Vafa; Bredow, Thomas Journal of Physics: Condensed Matter, Vol. 30, Issue 39 https://doi.org/10.1088/1361-648x/aadb75	journal	September 2018
A systematic benchmark of the ab initio Bethe-Salpeter equation approach for low-lying optical excitations of small organic molecules Bruneval, Fabien; Hamed, Samia M.; Neaton, Jeffrey B. The Journal of Chemical Physics, Vol. 142, Issue 24 https://doi.org/10.1063/1.4922489	journal	June 2015
Influence of solution phase environmental heterogeneity and fluctuations on vibronic spectra: Perylene diimide molecular chromophore complexes in solution Kumar, Manav; Provazza, Justin; Coker, David F. The Journal of Chemical Physics, Vol. 154, Issue 22 https://doi.org/10.1063/5.0054377	journal	June 2021
Qualitatively Incorrect Features in the TDDFT Spectrum of Thiophene-Based Compounds Prlj, Antonio; Curchod, Basile F. E.; Fabrizio, Alberto The Journal of Physical Chemistry Letters, Vol. 6, Issue 1 https://doi.org/10.1021/jz5022087	journal	December 2014
Benchmarking TD-DFT and Wave Function Methods for Oscillator Strengths and Excited-State Dipole Moments Sarkar, Rudraditya; Boggio-Pasqua, Martial; Loos, Pierre-François Journal of Chemical Theory and Computation, Vol. 17, Issue 2 https://doi.org/10.1021/acs.jctc.0c01228	journal	January 2021
Evaluating the GW Approximation with CCSD(T) for Charged Excitations Across the Oligoacenes Rangel, Tonatiuh; Hamed, Samia M.; Bruneval, Fabien Journal of Chemical Theory and Computation, Vol. 12, Issue 6 https://doi.org/10.1021/acs.jctc.6b00163	journal	May 2016
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
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
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
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
molgw 1: Many-body perturbation theory software for atoms, molecules, and clusters Bruneval, Fabien; Rangel, Tonatiuh; Hamed, Samia M. Computer Physics Communications, Vol. 208 https://doi.org/10.1016/j.cpc.2016.06.019	journal	November 2016
Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen Dunning, Thom H. The Journal of Chemical Physics, Vol. 90, Issue 2 https://doi.org/10.1063/1.456153	journal	January 1989
Combining localized orbital scaling correction and Bethe–Salpeter equation for accurate excitation energies Li, Jiachen; Jin, Ye; Su, Neil Qiang The Journal of Chemical Physics, Vol. 156, Issue 15 https://doi.org/10.1063/5.0087498	journal	April 2022
Does a Molecule-Specific Density Functional Give an Accurate Electron Density? The Challenging Case of the CuCl Electric Field Gradient Srebro, Monika; Autschbach, Jochen The Journal of Physical Chemistry Letters, Vol. 3, Issue 5 https://doi.org/10.1021/jz201685r	journal	February 2012
Excited-State Properties of Molecular Solids from First Principles Kronik, Leeor; Neaton, Jeffrey B. Annual Review of Physical Chemistry, Vol. 67, Issue 1 https://doi.org/10.1146/annurev-physchem-040214-121351	journal	May 2016
Optimum Exchange for Calculation of Excitation Energies and Hyperpolarizabilities of Organic Electro-optic Chromophores Garrett, Kerry; Sosa Vazquez, XochitlA; Egri, Shawn B. Journal of Chemical Theory and Computation, Vol. 10, Issue 9 https://doi.org/10.1021/ct500528z	journal	August 2014
Dye-Sensitized Solar Cells: Fundamentals and Current Status Sharma, Khushboo; Sharma, Vinay; Sharma, S. S. Nanoscale Research Letters, Vol. 13, Issue 1 https://doi.org/10.1186/s11671-018-2760-6	journal	November 2018
Accurate description of the electronic structure of organic semiconductors by GW methods Marom, Noa Journal of Physics: Condensed Matter, Vol. 29, Issue 10 https://doi.org/10.1088/1361-648x/29/10/103003	journal	February 2017
Taking Up the Cyanine Challenge with Quantum Tools Le Guennic, Boris; Jacquemin, Denis Accounts of Chemical Research, Vol. 48, Issue 3 https://doi.org/10.1021/ar500447q	journal	February 2015
Too big, too small, or just right? A benchmark assessment of density functional theory for predicting the spatial extent of the electron density of small chemical systems Hait, Diptarka; Liang, Yu Hsuan; Head-Gordon, Martin The Journal of Chemical Physics, Vol. 154, Issue 7 https://doi.org/10.1063/5.0038694	journal	February 2021
Reliable Prediction of Charge Transfer Excitations in Molecular Complexes Using Time-Dependent Density Functional Theory Stein, Tamar; Kronik, Leeor; Baer, Roi Journal of the American Chemical Society, Vol. 131, Issue 8 https://doi.org/10.1021/ja8087482	journal	March 2009
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
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
Time-Dependent Density Functional Response Theory for Molecules Casida, Mark E. Recent Advances in Density Functional Methods https://doi.org/10.1142/9789812830586_0005	book	November 1995
A new hybrid exchange–correlation functional using the Coulomb-attenuating method (CAM-B3LYP) Yanai, Takeshi; Tew, David P.; Handy, Nicholas C. Chemical Physics Letters, Vol. 393, Issue 1-3, p. 51-57 https://doi.org/10.1016/j.cplett.2004.06.011	journal	July 2004
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
Benchmarking the Bethe–Salpeter Formalism on a Standard Organic Molecular Set Jacquemin, Denis; Duchemin, Ivan; Blase, Xavier Journal of Chemical Theory and Computation, Vol. 11, Issue 7 https://doi.org/10.1021/acs.jctc.5b00304	journal	June 2015
Assessment of the Accuracy of the Bethe–Salpeter (BSE/ GW ) Oscillator Strengths Jacquemin, Denis; Duchemin, Ivan; Blondel, Aymeric Journal of Chemical Theory and Computation, Vol. 12, Issue 8 https://doi.org/10.1021/acs.jctc.6b00419	journal	July 2016
Fundamentals of Time-Dependent Density Functional Theory Marques, Miguel A. L.; Maitra, Neepa T.; Nogueira, Fernando M. S. Lecture Notes in Physics https://doi.org/10.1007/978-3-642-23518-4	book	January 2012
All-electron ab initio Bethe-Salpeter equation approach to neutral excitations in molecules with numeric atom-centered orbitals Liu, Chi; Kloppenburg, Jan; Yao, Yi The Journal of Chemical Physics, Vol. 152, Issue 4 https://doi.org/10.1063/1.5123290	journal	January 2020
Coupled-cluster reference values for the GW27 and GW100 test sets for the assessment of GW methods Krause, Katharina; Harding, Michael E.; Klopper, Wim Molecular Physics, Vol. 113, Issue 13-14 https://doi.org/10.1080/00268976.2015.1025113	journal	March 2015
Balanced basis sets of split valence, triple zeta valence and quadruple zeta valence quality for H to Rn: Design and assessment of accuracy Weigend, Florian; Ahlrichs, Reinhart Physical Chemistry Chemical Physics, Vol. 7, Issue 18, p. 3297-3305 https://doi.org/10.1039/b508541a	journal	January 2005
Quasiparticle Spectra from a Nonempirical Optimally Tuned Range-Separated Hybrid Density Functional Refaely-Abramson, Sivan; Sharifzadeh, Sahar; Govind, Niranjan Physical Review Letters, Vol. 109, Issue 22 https://doi.org/10.1103/physrevlett.109.226405	journal	November 2012
Nanoscale Strategies for Light Harvesting Kundu, Simanta; Patra, Amitava Chemical Reviews, Vol. 117, Issue 2 https://doi.org/10.1021/acs.chemrev.6b00036	journal	March 2016
Excitation energies in density functional theory: An evaluation and a diagnostic test Peach, Michael J. G.; Benfield, Peter; Helgaker, Trygve The Journal of Chemical Physics, Vol. 128, Issue 4 https://doi.org/10.1063/1.2831900	journal	January 2008
A long-range-corrected density functional that performs well for both ground-state properties and time-dependent density functional theory excitation energies, including charge-transfer excited states Rohrdanz, Mary A.; Martins, Katie M.; Herbert, John M. The Journal of Chemical Physics, Vol. 130, Issue 5 https://doi.org/10.1063/1.3073302	journal	February 2009
The Quest for Highly Accurate Excitation Energies: A Computational Perspective Loos, Pierre-François; Scemama, Anthony; Jacquemin, Denis The Journal of Physical Chemistry Letters, Vol. 11, Issue 6 https://doi.org/10.1021/acs.jpclett.0c00014	journal	March 2020
A well-tempered density functional theory of electrons in molecules Livshits, Ester; Baer, Roi Physical Chemistry Chemical Physics, Vol. 9, Issue 23 https://doi.org/10.1039/b617919c	journal	January 2007
Exciton-Plasmon States in Nanoscale Materials: Breakdown of the Tamm−Dancoff Approximation Grüning, Myrta; Marini, Andrea; Gonze, Xavier Nano Letters, Vol. 9, Issue 8 https://doi.org/10.1021/nl803717g	journal	August 2009
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
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
Random-Phase Approximation Methods Chen, Guo P.; Voora, Vamsee K.; Agee, Matthew M. Annual Review of Physical Chemistry, Vol. 68, Issue 1 https://doi.org/10.1146/annurev-physchem-040215-112308	journal	May 2017
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
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
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
Charge-Transfer Excitations: A Challenge for Time-Dependent Density Functional Theory That Has Been Met Kümmel, Stephan Advanced Energy Materials, Vol. 7, Issue 16 https://doi.org/10.1002/aenm.201700440	journal	May 2017
Benchmarks of electronically excited states: Basis set effects on CASPT2 results Silva-Junior, Mario R.; Schreiber, Marko; Sauer, Stephan P. A. The Journal of Chemical Physics, Vol. 133, Issue 17 https://doi.org/10.1063/1.3499598	journal	November 2010
Density Functional Theory with Correct Long-Range Asymptotic Behavior Baer, Roi; Neuhauser, Daniel Physical Review Letters, Vol. 94, Issue 4 https://doi.org/10.1103/physrevlett.94.043002	journal	February 2005
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
Fractional charge perspective on the band gap in density-functional theory Cohen, Aron J.; Mori-Sánchez, Paula; Yang, Weitao Physical Review B, Vol. 77, Issue 11 https://doi.org/10.1103/physrevb.77.115123	journal	March 2008
Cross-Comparisons between Experiment, TD-DFT, CC, and ADC for Transition Energies Suellen, Cinthia; Freitas, Renato Garcia; Loos, Pierre-François Journal of Chemical Theory and Computation, Vol. 15, Issue 8 https://doi.org/10.1021/acs.jctc.9b00446	journal	June 2019
A Mountaineering Strategy to Excited States: Highly Accurate Energies and Benchmarks for Medium Sized Molecules Loos, Pierre-François; Lipparini, Filippo; Boggio-Pasqua, Martial Journal of Chemical Theory and Computation, Vol. 16, Issue 3 https://doi.org/10.1021/acs.jctc.9b01216	journal	January 2020
Overcoming Low Orbital Overlap and Triplet Instability Problems in TDDFT Peach, Michael J. G.; Tozer, David J. The Journal of Physical Chemistry A, Vol. 116, Issue 39 https://doi.org/10.1021/jp308662x	journal	September 2012
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
Extensive TD-DFT Benchmark: Singlet-Excited States of Organic Molecules Jacquemin, Denis; Wathelet, Valérie; Perpète, Eric A. Journal of Chemical Theory and Computation, Vol. 5, Issue 9 https://doi.org/10.1021/ct900298e	journal	August 2009
Accuracy Assessment of GW Starting Points for Calculating Molecular Excitation Energies Using the Bethe–Salpeter Formalism Gui, Xin; Holzer, Christof; Klopper, Wim Journal of Chemical Theory and Computation, Vol. 14, Issue 4 https://doi.org/10.1021/acs.jctc.8b00014	journal	March 2018
Equation of Motion for the Solvent Polarization Apparent Charges in the Polarizable Continuum Model: Application to Real-Time TDDFT Corni, Stefano; Pipolo, Silvio; Cammi, Roberto The Journal of Physical Chemistry A, Vol. 119, Issue 21 https://doi.org/10.1021/jp5106828	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
Spin-orbit relativistic long-range corrected time-dependent density functional theory for investigating spin-forbidden transitions in photochemical reactions Nakata, Ayako; Tsuneda, Takao; Hirao, Kimihiko The Journal of Chemical Physics, Vol. 135, Issue 22 https://doi.org/10.1063/1.3665890	journal	December 2011
Strategy for finding a reliable starting point for $G_{0} W_{0}$ demonstrated for molecules Körzdörfer, Thomas; Marom, Noa Physical Review B, Vol. 86, Issue 4 https://doi.org/10.1103/PhysRevB.86.041110	journal	July 2012
First principles theoretical spectroscopy of methylene blue: Between limitations of time-dependent density functional theory approximations and its realistic description in the solvent de Queiroz, Thiago B.; de Figueroa, Erick R.; Coutinho-Neto, Maurício D. The Journal of Chemical Physics, Vol. 154, Issue 4 https://doi.org/10.1063/5.0029727	journal	January 2021
The Bethe–Salpeter Equation Formalism: From Physics to Chemistry Blase, Xavier; Duchemin, Ivan; Jacquemin, Denis The Journal of Physical Chemistry Letters, Vol. 11, Issue 17 https://doi.org/10.1021/acs.jpclett.0c01875	journal	August 2020
Analytical energy gradients of Coulomb-attenuated time-dependent density functional methods for excited states Nguyen, Kiet A.; Day, Paul N.; Pachter, Ruth International Journal of Quantum Chemistry, Vol. 110, Issue 12 https://doi.org/10.1002/qua.22599	journal	May 2010
Evaluation of Single-Reference DFT-Based Approaches for the Calculation of Spectroscopic Signatures of Excited States Involved in Singlet Fission Han, Jie; Rehn, Dirk Robert; Buckup, Tiago The Journal of Physical Chemistry A, Vol. 124, Issue 41 https://doi.org/10.1021/acs.jpca.0c07236	journal	September 2020
An assessment of low-lying excitation energies and triplet instabilities of organic molecules with an ab initio Bethe-Salpeter equation approach and the Tamm-Dancoff approximation Rangel, Tonatiuh; Hamed, Samia M.; Bruneval, Fabien The Journal of Chemical Physics, Vol. 146, Issue 19 https://doi.org/10.1063/1.4983126	journal	May 2017
Assessment of the Ab Initio Bethe–Salpeter Equation Approach for the Low-Lying Excitation Energies of Bacteriochlorophylls and Chlorophylls Hashemi, Zohreh; Leppert, Linn The Journal of Physical Chemistry A, Vol. 125, Issue 10 https://doi.org/10.1021/acs.jpca.1c01240	journal	March 2021
Excited-state electronic structure of molecules using many-body Green’s functions: Quasiparticles and electron–hole excitations with VOTCA-XTP Tirimbò, G.; Sundaram, V.; Çaylak, O. The Journal of Chemical Physics, Vol. 152, Issue 11 https://doi.org/10.1063/1.5144277	journal	March 2020
Density-Functional Theory for Time-Dependent Systems Runge, Erich; Gross, E. K. U. Physical Review Letters, Vol. 52, Issue 12 https://doi.org/10.1103/physrevlett.52.997	journal	March 1984
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
Quantitative Accuracy in Calculating Charge Transfer State Energies in Solvated Molecular Complexes Using a Screened Range Separated Hybrid Functional within a Polarized Continuum Model Bhandari, Srijana; Dunietz, Barry D. Journal of Chemical Theory and Computation, Vol. 15, Issue 8 https://doi.org/10.1021/acs.jctc.9b00480	journal	June 2019
Ab Initio Calculation of Vibrational Absorption and Circular Dichroism Spectra Using Density Functional Force Fields Stephens, P. J.; Devlin, F. J.; Chabalowski, C. F. The Journal of Physical Chemistry, Vol. 98, Issue 45, p. 11623-11627 https://doi.org/10.1021/j100096a001	journal	November 1994
TD-DFT Performance for the Visible Absorption Spectra of Organic Dyes: Conventional versus Long-Range Hybrids Jacquemin, Denis; Perpète, Eric A.; Scuseria, Gustavo E. Journal of Chemical Theory and Computation, Vol. 4, Issue 1 https://doi.org/10.1021/ct700187z	journal	November 2007
From Biomass to a Renewable LiXC6O6 Organic Electrode for Sustainable Li-Ion Batteries Chen, Haiyan; Armand, Michel; Demailly, Gilles ChemSusChem, Vol. 1, Issue 4 https://doi.org/10.1002/cssc.200700161	journal	April 2008
Integral approximations for LCAO-SCF calculations Vahtras, O.; Almlöf, J.; Feyereisen, M. W. Chemical Physics Letters, Vol. 213, Issue 5-6 https://doi.org/10.1016/0009-2614(93)89151-7	journal	October 1993
Excited-State Geometry Optimization of Small Molecules with Many-Body Green’s Functions Theory Çaylak, Onur; Baumeier, Björn Journal of Chemical Theory and Computation, Vol. 17, Issue 2 https://doi.org/10.1021/acs.jctc.0c01099	journal	January 2021
Time-Dependent Density Functional Theory Marques, M. A. L.; Gross, E. K. U. Annual Review of Physical Chemistry, Vol. 55, Issue 1 https://doi.org/10.1146/annurev.physchem.55.091602.094449	journal	June 2004
Koopmans’ springs to life Salzner, Ulrike; Baer, Roi The Journal of Chemical Physics, Vol. 131, Issue 23 https://doi.org/10.1063/1.3269030	journal	December 2009
Fundamental and excitation gaps in molecules of relevance for organic photovoltaics from an optimally tuned range-separated hybrid functional Refaely-Abramson, Sivan; Baer, Roi; Kronik, Leeor Physical Review B, Vol. 84, Issue 7 https://doi.org/10.1103/PhysRevB.84.075144	journal	August 2011

Similar Records

Optimally tuned starting point for single-shot GW calculations of solids

Journal Article · Mon May 16 00:00:00 EDT 2022 · Physical Review Materials · OSTI ID:1882232

Gant, Stephen E.; Haber, Jonah B.; Filip, Marina R.; +5 more

An assessment of low-lying excitation energies and triplet instabilities of organic molecules with an ab initio Bethe-Salpeter equation approach and the Tamm-Dancoff approximation

Journal Article · Fri May 19 00:00:00 EDT 2017 · Journal of Chemical Physics · OSTI ID:1882232

Rangel, Tonatiuh; Hamed, Samia M.; Bruneval, Fabien; +1 more

A systematic benchmark of the ab initio Bethe-Salpeter equation approach for low-lying optical excitations of small organic molecules

Journal Article · Sun Jun 28 00:00:00 EDT 2015 · Journal of Chemical Physics · OSTI ID:1882232

Bruneval, Fabien; Hamed, Samia M.; Neaton, Jeffrey B.

Title: An optimally tuned range-separated hybrid starting point for ab initio GW plus Bethe–Salpeter equation calculations of molecules

Citation Formats

References (80)

Similar Records

Related Subjects