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

Liu, Chi; Kloppenburg, Jan; Yao, Yi; Ren, Xinguo; Appel, Heiko; Kanai, Yosuke; Blum, Volker

doi:10.1063/1.5123290

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.  https://doi.org/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.  https://doi.org/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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A systematic benchmark of the ab initio Bethe-Salpeter equation approach for low-lying optical excitations of small organic molecules

Journal Article Bruneval, Fabien ; Hamed, Samia M. ; Neaton, Jeffrey B. - Journal of Chemical Physics
Cited by 42
https://doi.org/10.1063/1.4922489
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 Rangel, Tonatiuh ; Hamed, Samia M. ; Bruneval, Fabien ; ... - Journal of Chemical Physics

The accurate prediction of singlet and triplet excitation energies is an area of intense research of significant fundamental interest and critical for many applications. Most calculations of singlet and triplet energies use time-dependent density functional theory (TDDFT) in conjunction with an approximate exchange-correlation functional. In this work, we examine and critically assess an alternative method for predicting low-lying neutral excitations with similar computational cost, the ab initio Bethe-Salpeter equation (BSE) approach, and compare results against high-accuracy wavefunction-based methods. We consider singlet and triplet excitations of 27 prototypical organic molecules, including members of Thiel’s set, the acene series, and several aromaticmore »« less
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https://doi.org/10.1063/1.4983126

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

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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
https://doi.org/10.1063/1.4922489
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The two-electron Bethe-Salpeter equation is reviewed. The transition to a Hamiltonian form is discussed, and the criterion that the first-order energy shift vanish is used to determine the electron-electron potential that appears in the Hamiltonian. A similar program is carried through for the three-electron case. The fundamental idea of Feldman and Fulton (Nuc. Phys. {bold B195}, 61 (1982)) is used for the transition to the Hamiltonian form, although some changes are necessary. The optimum two-electron interaction is the same as that in the two-electron case. It is necessary to introduce a static three-electron interaction, which then can be determined frommore »« less

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

Citation Formats

Optical excitations in organic molecules, clusters, and defects studied by first-principles Green’s function methods journal, May 2006

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

Excitonic Effects and Optical Spectra of Single-Walled Carbon Nanotubes journal, February 2004

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

Electron-hole excitations and optical spectra from first principles journal, August 2000

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

Application of the Green’s functions method to the study of the optical properties of semiconductors journal, December 1988

G W with linearized augmented plane waves extended by high-energy local orbitals journal, March 2016

Benchmark of G W methods for azabenzenes journal, December 2012

Generalized Kohn-Sham schemes and the band-gap problem journal, February 1996

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

Many-body Green's function study of coumarins for dye-sensitized solar cells journal, October 2012

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

Generalized Gradient Approximation Made Simple journal, October 1996

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

Space-Time Method for Ab Initio Calculations of Self-Energies and Dielectric Response Functions of Solids journal, March 1995

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

First-principles GW calculations for DNA and RNA nucleobases journal, March 2011

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

A Relativistic Equation for Bound-State Problems journal, December 1951

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

New Method for Calculating the One-Particle Green's Function with Application to the Electron-Gas Problem journal, August 1965

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

Unified description of ground and excited states of finite systems: The self-consistent G W approach journal, August 2012

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

Excited states of biological chromophores studied using many-body perturbation theory: Effects of resonant-antiresonant coupling and dynamical screening journal, December 2009

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

Electronic Structure of NiO in the GW Approximation journal, April 1995

Theory of optical absorption in diamond, Si, Ge, and GaAs journal, April 1998

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

Ab Initio Inclusion of Electron-Hole Attraction: Application to X-Ray Absorption and Resonant Inelastic X-Ray Scattering journal, January 1998

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

Optical excitations in organic molecules, clusters, and defects studied by first-principles Green’s function methods
journal, May 2006

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

Excitonic Effects and Optical Spectra of Single-Walled Carbon Nanotubes
journal, February 2004

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

Electron-hole excitations and optical spectra from first principles
journal, August 2000

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

Application of the Green’s functions method to the study of the optical properties of semiconductors
journal, December 1988

$G W$ with linearized augmented plane waves extended by high-energy local orbitals
journal, March 2016

Benchmark of $G W$ methods for azabenzenes
journal, December 2012

Generalized Kohn-Sham schemes and the band-gap problem
journal, February 1996

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

Many-body Green's function study of coumarins for dye-sensitized solar cells
journal, October 2012

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

Generalized Gradient Approximation Made Simple
journal, October 1996

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

Space-Time Method for Ab Initio Calculations of Self-Energies and Dielectric Response Functions of Solids
journal, March 1995

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

First-principles $GW$ calculations for DNA and RNA nucleobases
journal, March 2011

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

A Relativistic Equation for Bound-State Problems
journal, December 1951

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

New Method for Calculating the One-Particle Green's Function with Application to the Electron-Gas Problem
journal, August 1965

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

Unified description of ground and excited states of finite systems: The self-consistent $G W$ approach
journal, August 2012

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

Excited states of biological chromophores studied using many-body perturbation theory: Effects of resonant-antiresonant coupling and dynamical screening
journal, December 2009

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

Electronic Structure of NiO in the $GW$ Approximation
journal, April 1995

Theory of optical absorption in diamond, Si, Ge, and GaAs
journal, April 1998

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

Ab Initio Inclusion of Electron-Hole Attraction: Application to X-Ray Absorption and Resonant Inelastic X-Ray Scattering
journal, January 1998

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