All-electron ab initio Bethe-Salpeter equation approach to neutral excitations in molecules with numeric atom-centered orbitals

doi:10.1063/1.5123290

This content will become publicly available on January 24, 2021

Title: All-electron ab initio Bethe-Salpeter equation approach to neutral excitations in molecules with numeric atom-centered orbitals

Authors:

Liu, Chi ^[1]; Kloppenburg, Jan ^[2];

^[3];

^[4]; Appel, Heiko ^[5];

^[6];

^[7]

Department of Chemistry, Duke University, Durham, North Carolina 27708, USA
Institute of Condensed Matter and Nanoscience, Université Catholique de Louvain, Louvain-la-Neuve 1348, Belgium
Department of Chemistry, University of North Carolina, Chapel Hill, North Carolina 27599, USA, Department of Mechanical Engineering and Materials Science, Duke University, Durham, North Carolina 27708, USA
CAS Key Laboratory of Quantum Information, University of Science and Technology of China, Hefei, Anhui 230026, China
Max Planck Institute for the Structure and Dynamics of Matter, Center for Free Electron Laser Science, 22761 Hamburg, Germany
Department of Chemistry, University of North Carolina, Chapel Hill, North Carolina 27599, USA
Department of Chemistry, Duke University, Durham, North Carolina 27708, USA, Department of Mechanical Engineering and Materials Science, Duke University, Durham, North Carolina 27708, USA

Publication Date:: 2020-01-31

Sponsoring Org.:: USDOE

OSTI Identifier:: 1594200

Grant/Contract Number:: AC02-06CH11357

Resource Type:: Publisher's Accepted Manuscript

Journal Name:: Journal of Chemical Physics

Additional Journal Information:: Journal Name: Journal of Chemical Physics Journal Volume: 152 Journal Issue: 4; Journal ID: ISSN 0021-9606

Publisher:: American Institute of Physics

Country of Publication:: United States

Language:: English

Citation Formats


                    Liu, Chi, Kloppenburg, Jan, Yao, Yi, Ren, Xinguo, Appel, Heiko, Kanai, Yosuke, and Blum, Volker. All-electron ab initio Bethe-Salpeter equation approach to neutral excitations in molecules with numeric atom-centered orbitals.  United States: N. p., 2020. 
        Web.  doi:10.1063/1.5123290.

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                    Liu, Chi, Kloppenburg, Jan, Yao, Yi, Ren, Xinguo, Appel, Heiko, Kanai, Yosuke, & Blum, Volker. All-electron ab initio Bethe-Salpeter equation approach to neutral excitations in molecules with numeric atom-centered orbitals.  United States.  doi:10.1063/1.5123290.

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                    Liu, Chi, Kloppenburg, Jan, Yao, Yi, Ren, Xinguo, Appel, Heiko, Kanai, Yosuke, and Blum, Volker. Fri .  
        "All-electron ab initio Bethe-Salpeter equation approach to neutral excitations in molecules with numeric atom-centered orbitals".  United States.  doi:10.1063/1.5123290.

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@article{osti_1594200,

  title        = {All-electron ab initio Bethe-Salpeter equation approach to neutral excitations in molecules with numeric atom-centered orbitals},

  author       = {Liu, Chi and Kloppenburg, Jan and Yao, Yi and Ren, Xinguo and Appel, Heiko and Kanai, Yosuke and Blum, Volker},

  abstractNote = {},

  doi          = {10.1063/1.5123290},

  journal      = {Journal of Chemical Physics},

  number       = 4,

  volume       = 152,

  place        = {United States},

  year         = {2020},

  month        = {1}

}

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Works referenced in this record:

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
DOI: 10.1016/j.cpc.2012.05.007

Quantitative characterization of exciton from GW +Bethe-Salpeter calculation
journal, January 2017

Hirose, Daichi; Noguchi, Yoshifumi; Sugino, Osamu
The Journal of Chemical Physics, Vol. 146, Issue 4
DOI: 10.1063/1.4974320

Implementation of the Bethe−Salpeter equation in the TURBOMOLE program
journal, December 2016

Krause, Katharina; Klopper, Wim
Journal of Computational Chemistry, Vol. 38, Issue 6
DOI: 10.1002/jcc.24688

The CASPT2 method in inorganic electronic spectroscopy: from ionic transition metal to covalent actinide complexes*
journal, July 2003

Pierloot, Kristine
Molecular Physics, Vol. 101, Issue 13
DOI: 10.1080/0026897031000109356

QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials
journal, September 2009

Giannozzi, Paolo; Baroni, Stefano; Bonini, Nicola
Journal of Physics: Condensed Matter, Vol. 21, Issue 39, Article No. 395502
DOI: 10.1088/0953-8984/21/39/395502

Accurate localized resolution of identity approach for linear-scaling hybrid density functionals and for many-body perturbation theory
journal, September 2015

Ihrig, Arvid Conrad; Wieferink, Jürgen; Zhang, Igor Ying
New Journal of Physics, Vol. 17, Issue 9
DOI: 10.1088/1367-2630/17/9/093020

exciting: a full-potential all-electron package implementing density-functional theory and many-body perturbation theory
journal, August 2014

Gulans, Andris; Kontur, Stefan; Meisenbichler, Christian
Journal of Physics: Condensed Matter, Vol. 26, Issue 36
DOI: 10.1088/0953-8984/26/36/363202

How to select active space for multiconfigurational quantum chemistry?
journal, April 2011

Veryazov, Valera; Malmqvist, Per Åke; Roos, Björn O.
International Journal of Quantum Chemistry, Vol. 111, Issue 13
DOI: 10.1002/qua.23068

A modified definition of the zeroth-order Hamiltonian in multiconfigurational perturbation theory (CASPT2)
journal, September 2004

Ghigo, Giovanni; Roos, Björn O.; Malmqvist, Per-Åke
Chemical Physics Letters, Vol. 396, Issue 1-3
DOI: 10.1016/j.cplett.2004.08.032

ABINIT: First-principles approach to material and nanosystem properties
journal, December 2009

Gonze, X.; Amadon, B.; Anglade, P. -M.
Computer Physics Communications, Vol. 180, Issue 12
DOI: 10.1016/j.cpc.2009.07.007

GW and Bethe-Salpeter study of small water clusters
journal, January 2016

Blase, Xavier; Boulanger, Paul; Bruneval, Fabien
The Journal of Chemical Physics, Vol. 144, Issue 3
DOI: 10.1063/1.4940139

Quasi-Particle Self-Consistent GW for Molecules
journal, May 2016

Kaplan, F.; Harding, M. E.; Seiler, C.
Journal of Chemical Theory and Computation, Vol. 12, Issue 6
DOI: 10.1021/acs.jctc.5b01238

Electronic Excitations in Push–Pull Oligomers and Their Complexes with Fullerene from Many-Body Green’s Functions Theory with Polarizable Embedding
journal, July 2014

Baumeier, Björn; Rohlfing, Michael; Andrienko, Denis
Journal of Chemical Theory and Computation, Vol. 10, Issue 8
DOI: 10.1021/ct500479f

Benchmarking the Bethe–Salpeter Formalism on a Standard Organic Molecular Set
journal, June 2015

Jacquemin, Denis; Duchemin, Ivan; Blase, Xavier
Journal of Chemical Theory and Computation, Vol. 11, Issue 7
DOI: 10.1021/acs.jctc.5b00304

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
DOI: 10.1016/j.jphotochem.2012.03.003

Numeric atom-centered-orbital basis sets with valence-correlation consistency from H to Ar
journal, December 2013

Zhang, Igor Ying; Ren, Xinguo; Rinke, Patrick
New Journal of Physics, Vol. 15, Issue 12
DOI: 10.1088/1367-2630/15/12/123033

Assessment of the Accuracy of the Bethe–Salpeter (BSE/ GW ) Oscillator Strengths
journal, July 2016

Jacquemin, Denis; Duchemin, Ivan; Blondel, Aymeric
Journal of Chemical Theory and Computation, Vol. 12, Issue 8
DOI: 10.1021/acs.jctc.6b00419

Recent developments in libxc — A comprehensive library of functionals for density functional theory
journal, January 2018

Lehtola, Susi; Steigemann, Conrad; Oliveira, Micael J. T.
SoftwareX, Vol. 7
DOI: 10.1016/j.softx.2017.11.002

Ab initio electronic and optical spectra of free-base porphyrins: The role of electronic correlation
journal, August 2009

Palummo, Maurizia; Hogan, Conor; Sottile, Francesco
The Journal of Chemical Physics, Vol. 131, Issue 8
DOI: 10.1063/1.3204938

Quasiparticle Spectra from a Nonempirical Optimally Tuned Range-Separated Hybrid Density Functional
journal, November 2012

Refaely-Abramson, Sivan; Sharifzadeh, Sahar; Govind, Niranjan
Physical Review Letters, Vol. 109, Issue 22
DOI: 10.1103/physrevlett.109.226405

Helium Atom Excitations by the G W and Bethe-Salpeter Many-Body Formalism
journal, April 2017

Li, Jing; Holzmann, Markus; Duchemin, Ivan
Physical Review Letters, Vol. 118, Issue 16
DOI: 10.1103/physrevlett.118.163001

Turbomole
journal, July 2013

Furche, Filipp; Ahlrichs, Reinhart; Hättig, Christof
Wiley Interdisciplinary Reviews: Computational Molecular Science, Vol. 4, Issue 2
DOI: 10.1002/wcms.1162

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
DOI: 10.1063/1.4718428

Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set
journal, July 1996

Kresse, G.; Furthmüller, J.
Computational Materials Science, Vol. 6, Issue 1, p. 15-50
DOI: 10.1016/0927-0256(96)00008-0

Importance of Excitonic Effect in Charge Separation at Quantum-Dot/Organic Interface: First-Principles Many-Body Calculations
journal, November 2014

Lee, Donghwa; DuBois, Jonathan L.; Kanai, Yosuke
Nano Letters, Vol. 14, Issue 12
DOI: 10.1021/nl502894b

ELSI: A unified software interface for Kohn–Sham electronic structure solvers
journal, January 2018

Yu, Victor Wen-zhe; Corsetti, Fabiano; García, Alberto
Computer Physics Communications, Vol. 222
DOI: 10.1016/j.cpc.2017.09.007

Time-dependent density functional theory (TDDFT) calculations for core-excited states: Assessment of an exchange functional combining the Becke88 and van Leeuwen–Baerends-type functionals
journal, February 2006

Imamura, Yutaka; Nakai, Hiromi
Chemical Physics Letters, Vol. 419, Issue 1-3
DOI: 10.1016/j.cplett.2005.11.084

An excited-state approach within full configuration interaction quantum Monte Carlo
journal, October 2015

Blunt, N. S.; Smart, Simon D.; Booth, George H.
The Journal of Chemical Physics, Vol. 143, Issue 13
DOI: 10.1063/1.4932595

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
DOI: 10.1063/1.3494540

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
journal, March 1998

Casida, Mark E.; Jamorski, Christine; Casida, Kim C.
The Journal of Chemical Physics, Vol. 108, Issue 11
DOI: 10.1063/1.475855

Assessment of Functionals for TD-DFT Calculations of Singlet−Triplet Transitions
journal, April 2010

Jacquemin, Denis; Perpète, Eric A.; Ciofini, Ilaria
Journal of Chemical Theory and Computation, Vol. 6, Issue 5
DOI: 10.1021/ct100005d

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
DOI: 10.1088/1367-2630/14/5/053020

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
DOI: 10.1063/1.2973541

Charge-Transfer Excitations: A Challenge for Time-Dependent Density Functional Theory That Has Been Met
journal, May 2017

Kümmel, Stephan
Advanced Energy Materials, Vol. 7, Issue 16
DOI: 10.1002/aenm.201700440

RI-MP2: optimized auxiliary basis sets and demonstration of efficiency
journal, September 1998

Weigend, Florian; Häser, Marco; Patzelt, Holger
Chemical Physics Letters, Vol. 294, Issue 1-3
DOI: 10.1016/s0009-2614(98)00862-8

Density Functional Theory with Correct Long-Range Asymptotic Behavior
journal, February 2005

Baer, Roi; Neuhauser, Daniel
Physical Review Letters, Vol. 94, Issue 4
DOI: 10.1103/physrevlett.94.043002

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
DOI: 10.1063/1.4830236

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
DOI: 10.1021/ja039556n

Time-dependent density functional theory within the Tamm–Dancoff approximation
journal, December 1999

Hirata, So; Head-Gordon, Martin
Chemical Physics Letters, Vol. 314, Issue 3-4
DOI: 10.1016/S0009-2614(99)01149-5

Ab initio molecular simulations with numeric atom-centered orbitals
journal, November 2009

Blum, Volker; Gehrke, Ralf; Hanke, Felix
Computer Physics Communications, Vol. 180, Issue 11
DOI: 10.1016/j.cpc.2009.06.022

Core-Level Binding Energies from GW : An Efficient Full-Frequency Approach within a Localized Basis
journal, August 2018

Golze, Dorothea; Wilhelm, Jan; van Setten, Michiel J.
Journal of Chemical Theory and Computation, Vol. 14, Issue 9
DOI: 10.1021/acs.jctc.8b00458

The GW Compendium: A Practical Guide to Theoretical Photoemission Spectroscopy
journal, July 2019

Golze, Dorothea; Dvorak, Marc; Rinke, Patrick
Frontiers in Chemistry, Vol. 7
DOI: 10.3389/fchem.2019.00377

The ELPA library: scalable parallel eigenvalue solutions for electronic structure theory and computational science
journal, May 2014

Marek, A.; Blum, V.; Johanni, R.
Journal of Physics: Condensed Matter, Vol. 26, Issue 21
DOI: 10.1088/0953-8984/26/21/213201

Density-Functional Theory for Time-Dependent Systems
journal, March 1984

Runge, Erich; Gross, E. K. U.
Physical Review Letters, Vol. 52, Issue 12
DOI: 10.1103/physrevlett.52.997

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
DOI: 10.1146/annurev.physchem.55.091602.094449

Ionized, electron-attached, and excited states of molecular systems with spin–orbit coupling: Two-component GW and Bethe–Salpeter implementations
journal, May 2019

Holzer, Christof; Klopper, Wim
The Journal of Chemical Physics, Vol. 150, Issue 20
DOI: 10.1063/1.5094244

A systematic benchmark of the ab initio Bethe-Salpeter equation approach for low-lying optical excitations of small organic molecules
journal, June 2015

Bruneval, Fabien; Hamed, Samia M.; Neaton, Jeffrey B.
The Journal of Chemical Physics, Vol. 142, Issue 24
DOI: 10.1063/1.4922489

A linear response, coupled-cluster theory for excitation energy
journal, March 1984

Sekino, Hideo; Bartlett, Rodney J.
International Journal of Quantum Chemistry, Vol. 26, Issue S18
DOI: 10.1002/qua.560260826

The GW -Method for Quantum Chemistry Applications: Theory and Implementation
journal, December 2012

van Setten, M. J.; Weigend, F.; Evers, F.
Journal of Chemical Theory and Computation, Vol. 9, Issue 1
DOI: 10.1021/ct300648t

Assessment of the convergence of partially self-consistent BSE/ GW calculations
journal, November 2015

Jacquemin, Denis; Duchemin, Ivan; Blase, Xavier
Molecular Physics, Vol. 114, Issue 7-8
DOI: 10.1080/00268976.2015.1119901

On some approximations in applications of X α theory
journal, October 1979

Dunlap, B. I.; Connolly, J. W. D.; Sabin, J. R.
The Journal of Chemical Physics, Vol. 71, Issue 8
DOI: 10.1063/1.438728

BerkeleyGW: A massively parallel computer package for the calculation of the quasiparticle and optical properties of materials and nanostructures
journal, June 2012

Deslippe, Jack; Samsonidze, Georgy; Strubbe, David A.
Computer Physics Communications, Vol. 183, Issue 6
DOI: 10.1016/j.cpc.2011.12.006

molgw 1: Many-body perturbation theory software for atoms, molecules, and clusters
journal, November 2016

Bruneval, Fabien; Rangel, Tonatiuh; Hamed, Samia M.
Computer Physics Communications, Vol. 208
DOI: 10.1016/j.cpc.2016.06.019

Bethe-Salpeter study of cationic dyes: Comparisons with ADC(2) and TD-DFT
journal, January 2017

Azarias, Cloé; Duchemin, Ivan; Blase, Xavier
The Journal of Chemical Physics, Vol. 146, Issue 3
DOI: 10.1063/1.4974097

Use of approximate integrals in ab initio theory. An application in MP2 energy calculations
journal, June 1993

Feyereisen, Martin; Fitzgerald, George; Komornicki, Andrew
Chemical Physics Letters, Vol. 208, Issue 5-6
DOI: 10.1016/0009-2614(93)87156-w

Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen
journal, January 1989

Dunning, Thom H.
The Journal of Chemical Physics, Vol. 90, Issue 2
DOI: 10.1063/1.456153

Recent developments in the ABINIT software package
journal, August 2016

Gonze, X.; Jollet, F.; Abreu Araujo, F.
Computer Physics Communications, Vol. 205
DOI: 10.1016/j.cpc.2016.04.003

Second‐order perturbation theory with a complete active space self‐consistent field reference function
journal, January 1992

Andersson, Kerstin; Malmqvist, Per‐Åke; Roos, Björn O.
The Journal of Chemical Physics, Vol. 96, Issue 2
DOI: 10.1063/1.462209

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
DOI: 10.1063/1.462569

The equation of motion coupled‐cluster method. A systematic biorthogonal approach to molecular excitation energies, transition probabilities, and excited state properties
journal, May 1993

Stanton, John F.; Bartlett, Rodney J.
The Journal of Chemical Physics, Vol. 98, Issue 9
DOI: 10.1063/1.464746

Coulombic potential energy integrals and approximations
journal, May 1973

Whitten, J. L.
The Journal of Chemical Physics, Vol. 58, Issue 10
DOI: 10.1063/1.1679012

Excited states properties of organic molecules: from density functional theory to the GW and Bethe–Salpeter Green's function formalisms
journal, March 2014

Faber, C.; Boulanger, P.; Attaccalite, C.
Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences, Vol. 372, Issue 2011
DOI: 10.1098/rsta.2013.0271

The Elephant in the Room of Density Functional Theory Calculations
journal, March 2017

Jensen, Stig Rune; Saha, Santanu; Flores-Livas, José A.
The Journal of Physical Chemistry Letters, Vol. 8, Issue 7
DOI: 10.1021/acs.jpclett.7b00255

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
DOI: 10.1063/1.2889385

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
DOI: 10.1063/1.463096

Is the Bethe–Salpeter Formalism Accurate for Excitation Energies? Comparisons with TD-DFT, CASPT2, and EOM-CCSD
journal, March 2017

Jacquemin, Denis; Duchemin, Ivan; Blase, Xavier
The Journal of Physical Chemistry Letters, Vol. 8, Issue 7
DOI: 10.1021/acs.jpclett.7b00381

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
DOI: 10.1063/1.3655352

Density‐functional thermochemistry. III. The role of exact exchange
journal, April 1993

Becke, Axel D.
The Journal of Chemical Physics, Vol. 98, Issue 7, p. 5648-5652
DOI: 10.1063/1.464913

Optimized virtual orbital subspace for faster GW calculations in localized basis
journal, December 2016

Bruneval, Fabien
The Journal of Chemical Physics, Vol. 145, Issue 23
DOI: 10.1063/1.4972003

A complete active space SCF method (CASSCF) using a density matrix formulated super-CI approach
journal, May 1980

Roos, Björn O.; Taylor, Peter R.; Sigbahn, Per E. M.
Chemical Physics, Vol. 48, Issue 2
DOI: 10.1016/0301-0104(80)80045-0

Time-dependent density-functional theory for molecules and molecular solids
journal, November 2009

Casida, Mark E.
Journal of Molecular Structure: THEOCHEM, Vol. 914, Issue 1-3
DOI: 10.1016/j.theochem.2009.08.018

Calculation of the electronic spectra of molecules in solution and on surfaces
journal, May 2004

Besley, Nicholas A.
Chemical Physics Letters, Vol. 390, Issue 1-3
DOI: 10.1016/j.cplett.2004.04.004

Neutral and charged excitations in carbon fullerenes from first-principles many-body theories
journal, August 2008

Tiago, Murilo L.; Kent, P. R. C.; Hood, Randolph Q.
The Journal of Chemical Physics, Vol. 129, Issue 8
DOI: 10.1063/1.2973627

GW 100: Benchmarking G ₀ W ₀ for Molecular Systems
journal, November 2015

van Setten, Michiel J.; Caruso, Fabio; Sharifzadeh, Sahar
Journal of Chemical Theory and Computation, Vol. 11, Issue 12
DOI: 10.1021/acs.jctc.5b00453

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
DOI: 10.1063/1.477711

Frenkel and Charge-Transfer Excitations in Donor–acceptor Complexes from Many-Body Green’s Functions Theory
journal, July 2012

Baumeier, Björn; Andrienko, Denis; Rohlfing, Michael
Journal of Chemical Theory and Computation, Vol. 8, Issue 8
DOI: 10.1021/ct300311x

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
DOI: 10.1021/ct300835h

Accuracy Assessment of GW Starting Points for Calculating Molecular Excitation Energies Using the Bethe–Salpeter Formalism
journal, March 2018

Gui, Xin; Holzer, Christof; Klopper, Wim
Journal of Chemical Theory and Computation, Vol. 14, Issue 4
DOI: 10.1021/acs.jctc.8b00014

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, May 2017

Rangel, Tonatiuh; Hamed, Samia M.; Bruneval, Fabien
The Journal of Chemical Physics, Vol. 146, Issue 19
DOI: 10.1063/1.4983126

Automated Selection of Active Orbital Spaces
journal, March 2016

Stein, Christopher J.; Reiher, Markus
Journal of Chemical Theory and Computation, Vol. 12, Issue 4
DOI: 10.1021/acs.jctc.6b00156

Efficient integration for all-electron electronic structure calculation using numeric basis functions
journal, December 2009

Havu, V.; Blum, V.; Havu, P.
Journal of Computational Physics, Vol. 228, Issue 22
DOI: 10.1016/j.jcp.2009.08.008

yambo: An ab initio tool for excited state calculations
journal, August 2009

Marini, Andrea; Hogan, Conor; Grüning, Myrta
Computer Physics Communications, Vol. 180, Issue 8
DOI: 10.1016/j.cpc.2009.02.003

Integral approximations for LCAO-SCF calculations
journal, October 1993

Vahtras, O.; Almlöf, J.; Feyereisen, M. W.
Chemical Physics Letters, Vol. 213, Issue 5-6
DOI: 10.1016/0009-2614(93)89151-7

Bethe–Salpeter equation for absorption and scattering spectroscopy: implementation in the exciting code
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Electronic Structure, Vol. 1, Issue 3
DOI: 10.1088/2516-1075/ab3123

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

Journal Article Bruneval, Fabien ; Molecular Foundry, Lawrence Berkeley National Laboratory, Berkeley, California 94720 ; Department of Physics, University of California, Berkeley, California 94720 ; ... - Journal of Chemical Physics

The predictive power of the ab initio Bethe-Salpeter equation (BSE) approach, rigorously based on many-body Green’s function theory but incorporating information from density functional theory, has already been demonstrated for the optical gaps and spectra of solid-state systems. Interest in photoactive hybrid organic/inorganic systems has recently increased and so has the use of the BSE for computing neutral excitations of organic molecules. However, no systematic benchmarks of the BSE for neutral electronic excitations of organic molecules exist. Here, we study the performance of the BSE for the 28 small molecules in Thiel’s widely used time-dependent density functional theory benchmark setmore »« less
DOI: 10.1063/1.4922489
Excitation spectra of aromatic molecules within a real-space $G W$ -BSE formalism: Role of self-consistency and vertex corrections

Journal Article Hung, Linda ; da Jornada, Felipe H. ; Souto-Casares, Jaime ; ... - Physical Review B

We present first-principles calculations on the vertical ionization potentials (IPs), electron affinities (EAs), and singlet excitation energies on an aromatic-molecule test set (benzene, thiophene, 1,2,5-thiadiazole, naphthalene, benzothiazole, and tetrathiafulvalene) within the GW and Bethe-Salpeter equation (BSE) formalisms. Our computational framework, which employs a real-space basis for ground-state and a transition-space basis for excited-state calculations, is well suited for high-accuracy calculations on molecules, as we show by comparing against G0W0 calculations within a plane-wave-basis formalism. We then generalize our framework to test variants of the GW approximation that include a local density approximation (LDA)-derived vertex function (ΓLDA) and quasiparticle-self-consistent (QS) iterations.more »« less
Cited by 8
DOI: 10.1103/PhysRevB.94.085125

Full Text Available
Quantum many-body effects in x-ray spectra efficiently computed using a basic graph algorithm

Journal Article Liang, Yufeng ; Prendergast, David - Physical Review B

The mounting interest in using x-ray spectroscopy for refined materials characterization calls for an accurate electronic-structure theory to interpret the x-ray near-edge fine structure. Here, we propose an efficient and unified framework to describe all the many-electron processes in a Fermi liquid after a sudden perturbation (such as a core hole). This problem has been visited by the Mahan-Noziéres-De Dominicis (MND) theory, but it is intractable to implement various Feynman diagrams within first-principles calculations. In our report, we adopt a nondiagrammatic approach and treat all the many-electron processes in the MND theory on an equal footing. Starting from a recentlymore »« less
Cited by 1
DOI: 10.1103/PhysRevB.97.205127

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This content will become publicly available on January 24, 2021

Title: All-electron ab initio Bethe-Salpeter equation approach to neutral excitations in molecules with numeric atom-centered orbitals

Citation Formats

Libxc: A library of exchange and correlation functionals for density functional theory journal, October 2012

Quantitative characterization of exciton from GW +Bethe-Salpeter calculation journal, January 2017

Implementation of the Bethe−Salpeter equation in the TURBOMOLE program journal, December 2016

The CASPT2 method in inorganic electronic spectroscopy: from ionic transition metal to covalent actinide complexes* journal, July 2003

QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials journal, September 2009

Accurate localized resolution of identity approach for linear-scaling hybrid density functionals and for many-body perturbation theory journal, September 2015

exciting: a full-potential all-electron package implementing density-functional theory and many-body perturbation theory journal, August 2014

How to select active space for multiconfigurational quantum chemistry? journal, April 2011

A modified definition of the zeroth-order Hamiltonian in multiconfigurational perturbation theory (CASPT2) journal, September 2004

ABINIT: First-principles approach to material and nanosystem properties journal, December 2009

GW and Bethe-Salpeter study of small water clusters journal, January 2016

Quasi-Particle Self-Consistent GW for Molecules journal, May 2016

Electronic Excitations in Push–Pull Oligomers and Their Complexes with Fullerene from Many-Body Green’s Functions Theory with Polarizable Embedding journal, July 2014

Benchmarking the Bethe–Salpeter Formalism on a Standard Organic Molecular Set journal, June 2015

Tuned CAM-B3LYP functional in the time-dependent density functional theory scheme for excitation energies and properties of diarylethene derivatives journal, May 2012

Numeric atom-centered-orbital basis sets with valence-correlation consistency from H to Ar journal, December 2013

Assessment of the Accuracy of the Bethe–Salpeter (BSE/ GW ) Oscillator Strengths journal, July 2016

Recent developments in libxc — A comprehensive library of functionals for density functional theory journal, January 2018

Ab initio electronic and optical spectra of free-base porphyrins: The role of electronic correlation journal, August 2009

Quasiparticle Spectra from a Nonempirical Optimally Tuned Range-Separated Hybrid Density Functional journal, November 2012

Helium Atom Excitations by the G W and Bethe-Salpeter Many-Body Formalism journal, April 2017

Turbomole journal, July 2013

Ionization energy of atoms obtained from GW self-energy or from random phase approximation total energies journal, May 2012

Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set journal, July 1996

Importance of Excitonic Effect in Charge Separation at Quantum-Dot/Organic Interface: First-Principles Many-Body Calculations journal, November 2014

ELSI: A unified software interface for Kohn–Sham electronic structure solvers journal, January 2018

Time-dependent density functional theory (TDDFT) calculations for core-excited states: Assessment of an exchange functional combining the Becke88 and van Leeuwen–Baerends-type functionals journal, February 2006

An excited-state approach within full configuration interaction quantum Monte Carlo journal, October 2015

Ab initio calculations of optical absorption spectra: Solution of the Bethe–Salpeter equation within density matrix perturbation theory journal, October 2010

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 journal, March 1998

Assessment of Functionals for TD-DFT Calculations of Singlet−Triplet Transitions journal, April 2010

Resolution-of-identity approach to Hartree–Fock, hybrid density functionals, RPA, MP2 and GW with numeric atom-centered orbital basis functions journal, May 2012

Benchmarks for electronically excited states: Time-dependent density functional theory and density functional theory based multireference configuration interaction journal, September 2008

Charge-Transfer Excitations: A Challenge for Time-Dependent Density Functional Theory That Has Been Met journal, May 2017

RI-MP2: optimized auxiliary basis sets and demonstration of efficiency journal, September 1998

Density Functional Theory with Correct Long-Range Asymptotic Behavior journal, February 2005

Many-body Green's function GW and Bethe-Salpeter study of the optical excitations in a paradigmatic model dipeptide journal, November 2013

Failure of Time-Dependent Density Functional Theory for Long-Range Charge-Transfer Excited States: The Zincbacteriochlorin−Bacteriochlorin and Bacteriochlorophyll−Spheroidene Complexes journal, March 2004

Time-dependent density functional theory within the Tamm–Dancoff approximation journal, December 1999

Ab initio molecular simulations with numeric atom-centered orbitals journal, November 2009

Core-Level Binding Energies from GW : An Efficient Full-Frequency Approach within a Localized Basis journal, August 2018

The GW Compendium: A Practical Guide to Theoretical Photoemission Spectroscopy journal, July 2019

The ELPA library: scalable parallel eigenvalue solutions for electronic structure theory and computational science journal, May 2014

Density-Functional Theory for Time-Dependent Systems journal, March 1984

Time-Dependent Density Functional Theory journal, June 2004

Ionized, electron-attached, and excited states of molecular systems with spin–orbit coupling: Two-component GW and Bethe–Salpeter implementations journal, May 2019

A systematic benchmark of the ab initio Bethe-Salpeter equation approach for low-lying optical excitations of small organic molecules journal, June 2015

A linear response, coupled-cluster theory for excitation energy journal, March 1984

The GW -Method for Quantum Chemistry Applications: Theory and Implementation journal, December 2012

Assessment of the convergence of partially self-consistent BSE/ GW calculations journal, November 2015

On some approximations in applications of X α theory journal, October 1979

BerkeleyGW: A massively parallel computer package for the calculation of the quasiparticle and optical properties of materials and nanostructures journal, June 2012

molgw 1: Many-body perturbation theory software for atoms, molecules, and clusters journal, November 2016

Bethe-Salpeter study of cationic dyes: Comparisons with ADC(2) and TD-DFT journal, January 2017

Use of approximate integrals in ab initio theory. An application in MP2 energy calculations journal, June 1993

Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen journal, January 1989

Recent developments in the ABINIT software package journal, August 2016

Second‐order perturbation theory with a complete active space self‐consistent field reference function journal, January 1992

Electron affinities of the first‐row atoms revisited. Systematic basis sets and wave functions journal, May 1992

The equation of motion coupled‐cluster method. A systematic biorthogonal approach to molecular excitation energies, transition probabilities, and excited state properties journal, May 1993

Coulombic potential energy integrals and approximations journal, May 1973

Excited states properties of organic molecules: from density functional theory to the GW and Bethe–Salpeter Green's function formalisms journal, March 2014

The Elephant in the Room of Density Functional Theory Calculations journal, March 2017

Benchmarks for electronically excited states: CASPT2, CC2, CCSD, and CC3 journal, April 2008

Fully optimized contracted Gaussian basis sets for atoms Li to Kr journal, August 1992

Is the Bethe–Salpeter Formalism Accurate for Excitation Energies? Comparisons with TD-DFT, CASPT2, and EOM-CCSD journal, March 2017

Charge-transfer excitations in molecular donor-acceptor complexes within the many-body Bethe-Salpeter approach journal, October 2011

Density‐functional thermochemistry. III. The role of exact exchange journal, April 1993

Optimized virtual orbital subspace for faster GW calculations in localized basis journal, December 2016

A complete active space SCF method (CASSCF) using a density matrix formulated super-CI approach journal, May 1980

Time-dependent density-functional theory for molecules and molecular solids journal, November 2009

Calculation of the electronic spectra of molecules in solution and on surfaces journal, May 2004

Neutral and charged excitations in carbon fullerenes from first-principles many-body theories journal, August 2008

GW 100: Benchmarking G 0 W 0 for Molecular Systems journal, November 2015

Improving virtual Kohn–Sham orbitals and eigenvalues: Application to excitation energies and static polarizabilities journal, December 1998

Frenkel and Charge-Transfer Excitations in Donor–acceptor Complexes from Many-Body Green’s Functions Theory journal, July 2012

Benchmarking the Starting Points of the GW Approximation for Molecules journal, December 2012

Libxc: A library of exchange and correlation functionals for density functional theory
journal, October 2012

Quantitative characterization of exciton from GW +Bethe-Salpeter calculation
journal, January 2017

Implementation of the Bethe−Salpeter equation in the TURBOMOLE program
journal, December 2016

The CASPT2 method in inorganic electronic spectroscopy: from ionic transition metal to covalent actinide complexes*
journal, July 2003

QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials
journal, September 2009

Accurate localized resolution of identity approach for linear-scaling hybrid density functionals and for many-body perturbation theory
journal, September 2015

exciting: a full-potential all-electron package implementing density-functional theory and many-body perturbation theory
journal, August 2014

How to select active space for multiconfigurational quantum chemistry?
journal, April 2011

A modified definition of the zeroth-order Hamiltonian in multiconfigurational perturbation theory (CASPT2)
journal, September 2004

ABINIT: First-principles approach to material and nanosystem properties
journal, December 2009

GW and Bethe-Salpeter study of small water clusters
journal, January 2016

Quasi-Particle Self-Consistent GW for Molecules
journal, May 2016

Electronic Excitations in Push–Pull Oligomers and Their Complexes with Fullerene from Many-Body Green’s Functions Theory with Polarizable Embedding
journal, July 2014

Benchmarking the Bethe–Salpeter Formalism on a Standard Organic Molecular Set
journal, June 2015

Tuned CAM-B3LYP functional in the time-dependent density functional theory scheme for excitation energies and properties of diarylethene derivatives
journal, May 2012

Numeric atom-centered-orbital basis sets with valence-correlation consistency from H to Ar
journal, December 2013

Assessment of the Accuracy of the Bethe–Salpeter (BSE/ GW ) Oscillator Strengths
journal, July 2016

Recent developments in libxc — A comprehensive library of functionals for density functional theory
journal, January 2018

Ab initio electronic and optical spectra of free-base porphyrins: The role of electronic correlation
journal, August 2009

Quasiparticle Spectra from a Nonempirical Optimally Tuned Range-Separated Hybrid Density Functional
journal, November 2012

Helium Atom Excitations by the G W and Bethe-Salpeter Many-Body Formalism
journal, April 2017

Turbomole
journal, July 2013

Ionization energy of atoms obtained from GW self-energy or from random phase approximation total energies
journal, May 2012

Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set
journal, July 1996

Importance of Excitonic Effect in Charge Separation at Quantum-Dot/Organic Interface: First-Principles Many-Body Calculations
journal, November 2014

ELSI: A unified software interface for Kohn–Sham electronic structure solvers
journal, January 2018

Time-dependent density functional theory (TDDFT) calculations for core-excited states: Assessment of an exchange functional combining the Becke88 and van Leeuwen–Baerends-type functionals
journal, February 2006

An excited-state approach within full configuration interaction quantum Monte Carlo
journal, October 2015

Ab initio calculations of optical absorption spectra: Solution of the Bethe–Salpeter equation within density matrix perturbation theory
journal, October 2010

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
journal, March 1998

Assessment of Functionals for TD-DFT Calculations of Singlet−Triplet Transitions
journal, April 2010

Resolution-of-identity approach to Hartree–Fock, hybrid density functionals, RPA, MP2 and GW with numeric atom-centered orbital basis functions
journal, May 2012

Benchmarks for electronically excited states: Time-dependent density functional theory and density functional theory based multireference configuration interaction
journal, September 2008

Charge-Transfer Excitations: A Challenge for Time-Dependent Density Functional Theory That Has Been Met
journal, May 2017

RI-MP2: optimized auxiliary basis sets and demonstration of efficiency
journal, September 1998

Density Functional Theory with Correct Long-Range Asymptotic Behavior
journal, February 2005

Many-body Green's function GW and Bethe-Salpeter study of the optical excitations in a paradigmatic model dipeptide
journal, November 2013

Failure of Time-Dependent Density Functional Theory for Long-Range Charge-Transfer Excited States: The Zincbacteriochlorin−Bacteriochlorin and Bacteriochlorophyll−Spheroidene Complexes
journal, March 2004

Time-dependent density functional theory within the Tamm–Dancoff approximation
journal, December 1999

Ab initio molecular simulations with numeric atom-centered orbitals
journal, November 2009

Core-Level Binding Energies from GW : An Efficient Full-Frequency Approach within a Localized Basis
journal, August 2018

The GW Compendium: A Practical Guide to Theoretical Photoemission Spectroscopy
journal, July 2019

The ELPA library: scalable parallel eigenvalue solutions for electronic structure theory and computational science
journal, May 2014

Density-Functional Theory for Time-Dependent Systems
journal, March 1984

Time-Dependent Density Functional Theory
journal, June 2004

Ionized, electron-attached, and excited states of molecular systems with spin–orbit coupling: Two-component GW and Bethe–Salpeter implementations
journal, May 2019

A systematic benchmark of the ab initio Bethe-Salpeter equation approach for low-lying optical excitations of small organic molecules
journal, June 2015

A linear response, coupled-cluster theory for excitation energy
journal, March 1984

The GW -Method for Quantum Chemistry Applications: Theory and Implementation
journal, December 2012

Assessment of the convergence of partially self-consistent BSE/ GW calculations
journal, November 2015

On some approximations in applications of X α theory
journal, October 1979

BerkeleyGW: A massively parallel computer package for the calculation of the quasiparticle and optical properties of materials and nanostructures
journal, June 2012

molgw 1: Many-body perturbation theory software for atoms, molecules, and clusters
journal, November 2016

Bethe-Salpeter study of cationic dyes: Comparisons with ADC(2) and TD-DFT
journal, January 2017

Use of approximate integrals in ab initio theory. An application in MP2 energy calculations
journal, June 1993

Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen
journal, January 1989

Recent developments in the ABINIT software package
journal, August 2016

Second‐order perturbation theory with a complete active space self‐consistent field reference function
journal, January 1992

Electron affinities of the first‐row atoms revisited. Systematic basis sets and wave functions
journal, May 1992

The equation of motion coupled‐cluster method. A systematic biorthogonal approach to molecular excitation energies, transition probabilities, and excited state properties
journal, May 1993

Coulombic potential energy integrals and approximations
journal, May 1973

Excited states properties of organic molecules: from density functional theory to the GW and Bethe–Salpeter Green's function formalisms
journal, March 2014

The Elephant in the Room of Density Functional Theory Calculations
journal, March 2017

Benchmarks for electronically excited states: CASPT2, CC2, CCSD, and CC3
journal, April 2008

Fully optimized contracted Gaussian basis sets for atoms Li to Kr
journal, August 1992

Is the Bethe–Salpeter Formalism Accurate for Excitation Energies? Comparisons with TD-DFT, CASPT2, and EOM-CCSD
journal, March 2017

Charge-transfer excitations in molecular donor-acceptor complexes within the many-body Bethe-Salpeter approach
journal, October 2011

Density‐functional thermochemistry. III. The role of exact exchange
journal, April 1993

Optimized virtual orbital subspace for faster GW calculations in localized basis
journal, December 2016

A complete active space SCF method (CASSCF) using a density matrix formulated super-CI approach
journal, May 1980

Time-dependent density-functional theory for molecules and molecular solids
journal, November 2009

Calculation of the electronic spectra of molecules in solution and on surfaces
journal, May 2004

Neutral and charged excitations in carbon fullerenes from first-principles many-body theories
journal, August 2008

GW 100: Benchmarking G ₀ W ₀ for Molecular Systems
journal, November 2015

Improving virtual Kohn–Sham orbitals and eigenvalues: Application to excitation energies and static polarizabilities
journal, December 1998

Frenkel and Charge-Transfer Excitations in Donor–acceptor Complexes from Many-Body Green’s Functions Theory
journal, July 2012

Benchmarking the Starting Points of the GW Approximation for Molecules
journal, December 2012

Accuracy Assessment of GW Starting Points for Calculating Molecular Excitation Energies Using the Bethe–Salpeter Formalism
journal, March 2018

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, May 2017

Automated Selection of Active Orbital Spaces
journal, March 2016