A systematic benchmark of the ab initio Bethe-Salpeter equation approach for low-lying optical excitations of small organic molecules
- Authors:
-
- CEA, DEN, Service de Recherches de Métallurgie Physique, F-91191 Gif-sur-Yvette, France, Molecular Foundry, Lawrence Berkeley National Laboratory, Berkeley, California 94720, USA, Department of Physics, University of California, Berkeley, California 94720, USA
- Molecular Foundry, Lawrence Berkeley National Laboratory, Berkeley, California 94720, USA, Department of Physics, University of California, Berkeley, California 94720, USA, Department of Chemistry, University of California, Berkeley, California 94720, USA, Kavli Energy Nanosciences Institute at Berkeley, Berkeley, California 94720, USA
- Molecular Foundry, Lawrence Berkeley National Laboratory, Berkeley, California 94720, USA, Department of Physics, University of California, Berkeley, California 94720, USA, Kavli Energy Nanosciences Institute at Berkeley, Berkeley, California 94720, USA
- Publication Date:
- Sponsoring Org.:
- USDOE
- OSTI Identifier:
- 1228638
- Resource Type:
- Publisher's Accepted Manuscript
- Journal Name:
- Journal of Chemical Physics
- Additional Journal Information:
- Journal Name: Journal of Chemical Physics Journal Volume: 142 Journal Issue: 24; Journal ID: ISSN 0021-9606
- Publisher:
- American Institute of Physics
- Country of Publication:
- United States
- Language:
- English
Citation Formats
Bruneval, Fabien, Hamed, Samia M., and Neaton, Jeffrey B. A systematic benchmark of the ab initio Bethe-Salpeter equation approach for low-lying optical excitations of small organic molecules. United States: N. p., 2015.
Web. doi:10.1063/1.4922489.
Bruneval, Fabien, Hamed, Samia M., & Neaton, Jeffrey B. A systematic benchmark of the ab initio Bethe-Salpeter equation approach for low-lying optical excitations of small organic molecules. United States. https://doi.org/10.1063/1.4922489
Bruneval, Fabien, Hamed, Samia M., and Neaton, Jeffrey B. Sun .
"A systematic benchmark of the ab initio Bethe-Salpeter equation approach for low-lying optical excitations of small organic molecules". United States. https://doi.org/10.1063/1.4922489.
@article{osti_1228638,
title = {A systematic benchmark of the ab initio Bethe-Salpeter equation approach for low-lying optical excitations of small organic molecules},
author = {Bruneval, Fabien and Hamed, Samia M. and Neaton, Jeffrey B.},
abstractNote = {},
doi = {10.1063/1.4922489},
journal = {Journal of Chemical Physics},
number = 24,
volume = 142,
place = {United States},
year = {Sun Jun 28 00:00:00 EDT 2015},
month = {Sun Jun 28 00:00:00 EDT 2015}
}
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https://doi.org/10.1063/1.4922489
https://doi.org/10.1063/1.4922489
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Cited by: 128 works
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Works referenced in this record:
Excitonic Effects and Optical Spectra of Single-Walled Carbon Nanotubes
journal, February 2004
- Spataru, Catalin D.; Ismail-Beigi, Sohrab; Benedict, Lorin X.
- Physical Review Letters, Vol. 92, Issue 7
Generalized Gradient Approximation Made Simple
journal, October 1996
- Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias
- Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868
Libxc: A library of exchange and correlation functionals for density functional theory
journal, October 2012
- Marques, Miguel A. L.; Oliveira, Micael J. T.; Burnus, Tobias
- Computer Physics Communications, Vol. 183, Issue 10
Beyond time-dependent exact exchange: The need for long-range correlation
journal, April 2006
- Bruneval, Fabien; Sottile, Francesco; Olevano, Valerio
- The Journal of Chemical Physics, Vol. 124, Issue 14
Coupled cluster response functions
journal, September 1990
- Koch, Henrik; Jo/rgensen, Poul
- The Journal of Chemical Physics, Vol. 93, Issue 5
Outer-valence Electron Spectra of Prototypical Aromatic Heterocycles from an Optimally Tuned Range-Separated Hybrid Functional
journal, April 2014
- Egger, David A.; Weissman, Shira; Refaely-Abramson, Sivan
- Journal of Chemical Theory and Computation, Vol. 10, Issue 5
Quasiparticle and optical spectroscopy of the organic semiconductors pentacene and PTCDA from first principles
journal, March 2012
- Sharifzadeh, Sahar; Biller, Ariel; Kronik, Leeor
- Physical Review B, Vol. 85, Issue 12
Ab Initio Calculation of Excitonic Effects in the Optical Spectra of Semiconductors
journal, May 1998
- Albrecht, Stefan; Reining, Lucia; Del Sole, Rodolfo
- Physical Review Letters, Vol. 80, Issue 20
Benchmark Many-Body GW and Bethe–Salpeter Calculations for Small Transition Metal Molecules
journal, August 2014
- Körbel, Sabine; Boulanger, Paul; Duchemin, Ivan
- Journal of Chemical Theory and Computation, Vol. 10, Issue 9
Bootstrap Approximation for the Exchange-Correlation Kernel of Time-Dependent Density-Functional Theory
journal, October 2011
- Sharma, S.; Dewhurst, J. K.; Sanna, A.
- Physical Review Letters, Vol. 107, Issue 18
Treatment of electronic excitations within the adiabatic approximation of time dependent density functional theory
journal, July 1996
- Bauernschmitt, Rüdiger; Ahlrichs, Reinhart
- Chemical Physics Letters, Vol. 256, Issue 4-5
Electron affinities of the first‐row atoms revisited. Systematic basis sets and wave functions
journal, May 1992
- Kendall, Rick A.; Dunning, Thom H.; Harrison, Robert J.
- The Journal of Chemical Physics, Vol. 96, Issue 9
High Accuracy Many-Body Calculational Approaches for Excitations in Molecules
journal, January 2001
- Grossman, Jeffrey C.; Rohlfing, Michael; Mitas, Lubos
- Physical Review Letters, Vol. 86, Issue 3
A new mixing of Hartree–Fock and local density‐functional theories
journal, January 1993
- Becke, Axel D.
- The Journal of Chemical Physics, Vol. 98, Issue 2
Electronic excitations: density-functional versus many-body Green’s-function approaches
journal, June 2002
- Onida, Giovanni; Reining, Lucia; Rubio, Angel
- Reviews of Modern Physics, Vol. 74, Issue 2
Excitation energies along a range-separated adiabatic connection
journal, July 2014
- Rebolini, Elisa; Toulouse, Julien; Teale, Andrew M.
- The Journal of Chemical Physics, Vol. 141, Issue 4
Benchmarks for electronically excited states: CASPT2, CC2, CCSD, and CC3
journal, April 2008
- Schreiber, Marko; Silva-Junior, Mario R.; Sauer, Stephan P. A.
- The Journal of Chemical Physics, Vol. 128, Issue 13
TD-DFT benchmarks: A review
journal, April 2013
- Laurent, Adèle D.; Jacquemin, Denis
- International Journal of Quantum Chemistry, Vol. 113, Issue 17
Fully optimized contracted Gaussian basis sets for atoms Li to Kr
journal, August 1992
- Schäfer, Ansgar; Horn, Hans; Ahlrichs, Reinhart
- The Journal of Chemical Physics, Vol. 97, Issue 4
First-principles calculations for fullerenes, porphyrins, phtalocyanine, and other molecules of interest for organic photovoltaic applications
journal, March 2011
- Blase, X.; Attaccalite, C.; Olevano, V.
- Physical Review B, Vol. 83, Issue 11
Time-Dependent Density Functional Response Theory for Molecules
book, November 1995
- Casida, Mark E.
- Recent Advances in Density Functional Methods
Bound Excitons in Time-Dependent Density-Functional Theory: Optical and Energy-Loss Spectra
journal, December 2003
- Marini, Andrea; Del Sole, Rodolfo; Rubio, Angel
- Physical Review Letters, Vol. 91, Issue 25
Low-Energy Charge-Transfer Excitons in Organic Solids from First-Principles: The Case of Pentacene
journal, June 2013
- Sharifzadeh, Sahar; Darancet, Pierre; Kronik, Leeor
- The Journal of Physical Chemistry Letters, Vol. 4, Issue 13
Coupled-cluster theory in quantum chemistry
journal, February 2007
- Bartlett, Rodney J.; Musiał, Monika
- Reviews of Modern Physics, Vol. 79, Issue 1
Charge-transfer excitations in molecular donor-acceptor complexes within the many-body Bethe-Salpeter approach
journal, October 2011
- Blase, X.; Attaccalite, C.
- Applied Physics Letters, Vol. 99, Issue 17
Tuned CAM-B3LYP functional in the time-dependent density functional theory scheme for excitation energies and properties of diarylethene derivatives
journal, May 2012
- Okuno, Katsuki; Shigeta, Yasuteru; Kishi, Ryohei
- Journal of Photochemistry and Photobiology A: Chemistry, Vol. 235
Insights into Current Limitations of Density Functional Theory
journal, August 2008
- Cohen, A. J.; Mori-Sanchez, P.; Yang, W.
- Science, Vol. 321, Issue 5890
Benchmark of methods for azabenzenes
journal, December 2012
- Marom, Noa; Caruso, Fabio; Ren, Xinguo
- Physical Review B, Vol. 86, Issue 24
Parameter-Free Calculation of Response Functions in Time-Dependent Density-Functional Theory
journal, July 2003
- Sottile, Francesco; Olevano, Valerio; Reining, Lucia
- Physical Review Letters, Vol. 91, Issue 5
Derivative discontinuity, bandgap and lowest unoccupied molecular orbital in density functional theory
journal, May 2012
- Yang, Weitao; Cohen, Aron J.; Mori-Sánchez, Paula
- The Journal of Chemical Physics, Vol. 136, Issue 20
Ionization energy of atoms obtained from GW self-energy or from random phase approximation total energies
journal, May 2012
- Bruneval, Fabien
- The Journal of Chemical Physics, Vol. 136, Issue 19
Unified description of ground and excited states of finite systems: The self-consistent approach
journal, August 2012
- Caruso, F.; Rinke, P.; Ren, X.
- Physical Review B, Vol. 86, Issue 8
A well-tempered density functional theory of electrons in molecules
journal, January 2007
- Livshits, Ester; Baer, Roi
- Physical Chemistry Chemical Physics, Vol. 9, Issue 23
Fully self-consistent GW calculations for molecules
journal, February 2010
- Rostgaard, C.; Jacobsen, K. W.; Thygesen, K. S.
- Physical Review B, Vol. 81, Issue 8
Ab initio calculations of optical absorption spectra: Solution of the Bethe–Salpeter equation within density matrix perturbation theory
journal, October 2010
- Rocca, Dario; Lu, Deyu; Galli, Giulia
- The Journal of Chemical Physics, Vol. 133, Issue 16
New Method for Calculating the One-Particle Green's Function with Application to the Electron-Gas Problem
journal, August 1965
- Hedin, Lars
- Physical Review, Vol. 139, Issue 3A
Improving virtual Kohn–Sham orbitals and eigenvalues: Application to excitation energies and static polarizabilities
journal, December 1998
- Tozer, David J.; Handy, Nicholas C.
- The Journal of Chemical Physics, Vol. 109, Issue 23
Resolution-of-identity approach to Hartree–Fock, hybrid density functionals, RPA, MP2 and GW with numeric atom-centered orbital basis functions
journal, May 2012
- Ren, Xinguo; Rinke, Patrick; Blum, Volker
- New Journal of Physics, Vol. 14, Issue 5
Benchmarks for electronically excited states: Time-dependent density functional theory and density functional theory based multireference configuration interaction
journal, September 2008
- Silva-Junior, Mario R.; Schreiber, Marko; Sauer, Stephan P. A.
- The Journal of Chemical Physics, Vol. 129, Issue 10
Fully self-consistent and quasiparticle self-consistent for molecules
journal, April 2014
- Koval, P.; Foerster, D.; Sánchez-Portal, D.
- Physical Review B, Vol. 89, Issue 15
Benchmarks of electronically excited states: Basis set effects on CASPT2 results
journal, November 2010
- Silva-Junior, Mario R.; Schreiber, Marko; Sauer, Stephan P. A.
- The Journal of Chemical Physics, Vol. 133, Issue 17
Many-body Green's function GW and Bethe-Salpeter study of the optical excitations in a paradigmatic model dipeptide
journal, November 2013
- Faber, C.; Boulanger, P.; Duchemin, I.
- The Journal of Chemical Physics, Vol. 139, Issue 19
Failure of Time-Dependent Density Functional Theory for Long-Range Charge-Transfer Excited States: The Zincbacteriochlorin−Bacteriochlorin and Bacteriochlorophyll−Spheroidene Complexes
journal, March 2004
- Dreuw, Andreas; Head-Gordon, Martin
- Journal of the American Chemical Society, Vol. 126, Issue 12
Benchmarking the Starting Points of the GW Approximation for Molecules
journal, December 2012
- Bruneval, Fabien; Marques, Miguel A. L.
- Journal of Chemical Theory and Computation, Vol. 9, Issue 1
Time-dependent density-functional theory for extended systems
journal, February 2007
- Botti, Silvana; Schindlmayr, Arno; Sole, Rodolfo Del
- Reports on Progress in Physics, Vol. 70, Issue 3
Electron-Hole Excitations in Semiconductors and Insulators
journal, September 1998
- Rohlfing, Michael; Louie, Steven G.
- Physical Review Letters, Vol. 81, Issue 11
Strategy for finding a reliable starting point for demonstrated for molecules
journal, July 2012
- Körzdörfer, Thomas; Marom, Noa
- Physical Review B, Vol. 86, Issue 4
Second-order perturbation theory with a CASSCF reference function
journal, July 1990
- Andersson, Kerstin.; Malmqvist, Per Aake.; Roos, Bjoern O.
- The Journal of Physical Chemistry, Vol. 94, Issue 14
Ab Initio Optoelectronic Properties of Silicon Nanoparticles: Excitation Energies, Sum Rules, and Tamm–Dancoff Approximation
journal, June 2014
- Rocca, Dario; Vörös, Márton; Gali, Adam
- Journal of Chemical Theory and Computation, Vol. 10, Issue 8
Ab Initio Inclusion of Electron-Hole Attraction: Application to X-Ray Absorption and Resonant Inelastic X-Ray Scattering
journal, January 1998
- Shirley, Eric L.
- Physical Review Letters, Vol. 80, Issue 4
Quantitative molecular orbital energies within a G0W0 approximation
journal, September 2012
- Sharifzadeh, S.; Tamblyn, I.; Doak, P.
- The European Physical Journal B, Vol. 85, Issue 9
Local-field and excitonic effects in the optical spectrum of a covalent crystal
journal, November 1975
- Hanke, W.; Sham, L. J.
- Physical Review B, Vol. 12, Issue 10
First-principles calculations for DNA and RNA nucleobases
journal, March 2011
- Faber, Carina; Attaccalite, Claudio; Olevano, V.
- Physical Review B, Vol. 83, Issue 11
Excitation Gaps of Finite-Sized Systems from Optimally Tuned Range-Separated Hybrid Functionals
journal, April 2012
- Kronik, Leeor; Stein, Tamar; Refaely-Abramson, Sivan
- Journal of Chemical Theory and Computation, Vol. 8, Issue 5
Ab Initio Calculation of Vibrational Absorption and Circular Dichroism Spectra Using Density Functional Force Fields
journal, November 1994
- Stephens, P. J.; Devlin, F. J.; Chabalowski, C. F.
- The Journal of Physical Chemistry, Vol. 98, Issue 45, p. 11623-11627
Time-Dependent Density Functional Theory
journal, June 2004
- Marques, M. A. L.; Gross, E. K. U.
- Annual Review of Physical Chemistry, Vol. 55, Issue 1
Application of the Green’s functions method to the study of the optical properties of semiconductors
journal, December 1988
- Strinati, G.
- La Rivista del Nuovo Cimento, Vol. 11, Issue 12
Fundamental and excitation gaps in molecules of relevance for organic photovoltaics from an optimally tuned range-separated hybrid functional
journal, August 2011
- Refaely-Abramson, Sivan; Baer, Roi; Kronik, Leeor
- Physical Review B, Vol. 84, Issue 7