An atomic orbital based real-time time-dependent density functional theory for computing electronic circular dichroism band spectra

Goings, Joshua J.; Li, Xiaosong

doi:10.1063/1.4953668

Title: An atomic orbital based real-time time-dependent density functional theory for computing electronic circular dichroism band spectra

Abstract

Here, one of the challenges of interpreting electronic circular dichroism (ECD) band spectra is that different states may have different rotatory strength signs, determined by their absolute configuration. If the states are closely spaced and opposite in sign, observed transitions may be washed out by nearby states, unlike absorption spectra where transitions are always positive additive. To accurately compute ECD bands, it is necessary to compute a large number of excited states, which may be prohibitively costly if one uses the linear-response time-dependent density functional theory (TDDFT) framework. Here we implement a real-time, atomic-orbital based TDDFT method for computing the entire ECD spectrum simultaneously. The method is advantageous for large systems with a high density of states. In contrast to previous implementations based on real-space grids, the method is variational, independent of nuclear orientation, and does not rely on pseudopotential approximations, making it suitable for computation of chiroptical properties well into the X-ray regime.

Authors:

Goings, Joshua J. ^[1];

^[1]

Univ. of Washington, Seattle, WA (United States)

Publication Date:: Wed Jun 15 00:00:00 EDT 2016

Research Org.:: Univ. of Washington, Seattle, WA (United States)

Sponsoring Org.:: USDOE

OSTI Identifier:: 1467568

Alternate Identifier(s):: OSTI ID: 1257291

Grant/Contract Number:: SC0006863

Resource Type:: Accepted Manuscript

Journal Name:: Journal of Chemical Physics

Additional Journal Information:: Journal Volume: 144; Journal Issue: 23; Journal ID: ISSN 0021-9606

Publisher:: American Institute of Physics (AIP)

Country of Publication:: United States

Language:: English

Subject:: 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY

Citation Formats


                    Goings, Joshua J., and Li, Xiaosong. An atomic orbital based real-time time-dependent density functional theory for computing electronic circular dichroism band spectra.  United States: N. p., 2016. 
Web.  doi:10.1063/1.4953668.

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                    Goings, Joshua J., & Li, Xiaosong. An atomic orbital based real-time time-dependent density functional theory for computing electronic circular dichroism band spectra.  United States.  https://doi.org/10.1063/1.4953668

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                    Goings, Joshua J., and Li, Xiaosong. Wed .  
"An atomic orbital based real-time time-dependent density functional theory for computing electronic circular dichroism band spectra".  United States.  https://doi.org/10.1063/1.4953668.  https://www.osti.gov/servlets/purl/1467568.

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@article{osti_1467568,

  title        = {An atomic orbital based real-time time-dependent density functional theory for computing electronic circular dichroism band spectra},

  author       = {Goings, Joshua J. and Li, Xiaosong},

  abstractNote = {Here, one of the challenges of interpreting electronic circular dichroism (ECD) band spectra is that different states may have different rotatory strength signs, determined by their absolute configuration. If the states are closely spaced and opposite in sign, observed transitions may be washed out by nearby states, unlike absorption spectra where transitions are always positive additive. To accurately compute ECD bands, it is necessary to compute a large number of excited states, which may be prohibitively costly if one uses the linear-response time-dependent density functional theory (TDDFT) framework. Here we implement a real-time, atomic-orbital based TDDFT method for computing the entire ECD spectrum simultaneously. The method is advantageous for large systems with a high density of states. In contrast to previous implementations based on real-space grids, the method is variational, independent of nuclear orientation, and does not rely on pseudopotential approximations, making it suitable for computation of chiroptical properties well into the X-ray regime.},

  doi          = {10.1063/1.4953668},

  journal      = {Journal of Chemical Physics},

  number       = 23,

  volume       = 144,

  place        = {United States},

  year         = {Wed Jun 15 00:00:00 EDT 2016},

  month        = {Wed Jun 15 00:00:00 EDT 2016}

}

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Works referenced in this record:

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
DOI: 10.1103/PhysRevLett.77.3865

On the gauge invariance of nonperturbative electronic dynamics using the time-dependent Hartree-Fock and time-dependent Kohn-Sham
journal, October 2011

Ding, Feizhi; Liang, Wenkel; Chapman, Craig T.
The Journal of Chemical Physics, Vol. 135, Issue 16
DOI: 10.1063/1.3655675

Application of the time-dependent local density approximation to optical activity
journal, August 1999

Yabana, K.; Bertsch, G. F.
Physical Review A, Vol. 60, Issue 2
DOI: 10.1103/PhysRevA.60.1271

Electronic circular dichroism spectra from the complex polarization propagator
journal, April 2007

Jiemchooroj, Auayporn; Norman, Patrick
The Journal of Chemical Physics, Vol. 126, Issue 13
DOI: 10.1063/1.2716660

Generalized Gradient Approximation Made Simple [Phys. Rev. Lett. 77, 3865 (1996)]
journal, February 1997

Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias
Physical Review Letters, Vol. 78, Issue 7
DOI: 10.1103/PhysRevLett.78.1396

Time-dependent density functional theory Ehrenfest dynamics: Collisions between atomic oxygen and graphite clusters
journal, April 2007

Isborn, Christine M.; Li, Xiaosong; Tully, John C.
The Journal of Chemical Physics, Vol. 126, Issue 13
DOI: 10.1063/1.2713391

The influence of polarization functions on molecular orbital hydrogenation energies
journal, January 1973

Hariharan, P. C.; Pople, J. A.
Theoretica Chimica Acta, Vol. 28, Issue 3
DOI: 10.1007/BF00533485

Coupled cluster calculations of optical rotatory dispersion of ( S )-methyloxirane
journal, August 2004

Tam, Mary C.; Russ, Nicholas J.; Crawford, T. Daniel
The Journal of Chemical Physics, Vol. 121, Issue 8
DOI: 10.1063/1.1772352

Comparison of Real-Time and Linear-Response Time-Dependent Density Functional Theories for Molecular Chromophores Ranging from Sparse to High Densities of States
journal, February 2015

Tussupbayev, Samat; Govind, Niranjan; Lopata, Kenneth
Journal of Chemical Theory and Computation, Vol. 11, Issue 3
DOI: 10.1021/ct500763y

Near-resonant absorption in the time-dependent self-consistent field and multiconfigurational self-consistent field approximations
journal, January 2001

Norman, Patrick; Bishop, David M.; Jo̸rgen Aa. Jensen, Hans
The Journal of Chemical Physics, Vol. 115, Issue 22
DOI: 10.1063/1.1415081

Determination of Absolute Configuration Using Optical Rotation Calculated Using Density Functional Theory
journal, December 2002

Stephens, P. J.; Devlin, F. J.; Cheeseman, J. R.
Organic Letters, Vol. 4, Issue 26
DOI: 10.1021/ol0201714

Symmetry properties of chiral carbon nanotubes
journal, June 1993

Jishi, R. A.; Dresselhaus, M. S.; Dresselhaus, G.
Physical Review B, Vol. 47, Issue 24
DOI: 10.1103/PhysRevB.47.16671

Determination of absolute configuration using ab initio calculation of optical rotation
journal, January 2003

Stephens, P. J.; Devlin, F. J.; Cheeseman, J. R.
Chirality, Vol. 15, Issue S1
DOI: 10.1002/chir.10270

Structure/Chiroptics Relationships of Planar Chiral and Helical Molecules
journal, August 1998

Grimme, Stefan; Harren, Jörg; Sobanski, Adam
European Journal of Organic Chemistry, Vol. 1998, Issue 8
DOI: 10.1002/(SICI)1099-0690(199808)1998:8<1491::AID-EJOC1491>3.0.CO;2-6

Energy-Specific Equation-of-Motion Coupled-Cluster Methods for High-Energy Excited States: Application to K -edge X-ray Absorption Spectroscopy
journal, August 2015

Peng, Bo; Lestrange, Patrick J.; Goings, Joshua J.
Journal of Chemical Theory and Computation, Vol. 11, Issue 9
DOI: 10.1021/acs.jctc.5b00459

Recent Advances in Wave Function-Based Methods of Molecular-Property Calculations
journal, December 2011

Helgaker, Trygve; Coriani, Sonia; Jørgensen, Poul
Chemical Reviews, Vol. 112, Issue 1
DOI: 10.1021/cr2002239

Self‐consistent molecular orbital methods. XX. A basis set for correlated wave functions
journal, January 1980

Krishnan, R.; Binkley, J. S.; Seeger, R.
The Journal of Chemical Physics, Vol. 72, Issue 1
DOI: 10.1063/1.438955

Energy-Specific Linear Response TDHF/TDDFT for Calculating High-Energy Excited States
journal, October 2011

Liang, Wenkel; Fischer, Sean A.; Frisch, Michael J.
Journal of Chemical Theory and Computation, Vol. 7, Issue 11
DOI: 10.1021/ct200485x

Ab initio calculation of molecular chiroptical properties
journal, December 2005

Crawford, T. Daniel.
Theoretical Chemistry Accounts, Vol. 115, Issue 4
DOI: 10.1007/s00214-005-0001-4

Ab initio calculation of electronic circular dichroism fortrans-cyclooctene using London atomic orbitals
journal, March 1995

Bak, Keld L.; Hansen, Aage E.; Ruud, Kenneth
Theoretica Chimica Acta, Vol. 90, Issue 5-6
DOI: 10.1007/bf01113546

Spintronics and Chirality: Spin Selectivity in Electron Transport Through Chiral Molecules
journal, April 2015

Naaman, Ron; Waldeck, David H.
Annual Review of Physical Chemistry, Vol. 66, Issue 1
DOI: 10.1146/annurev-physchem-040214-121554

Towards a gauge invariant method for molecular chiroptical properties in TDDFT
journal, January 2009

Varsano, Daniele; Espinosa-Leal, Leonardo A.; Andrade, Xavier
Physical Chemistry Chemical Physics, Vol. 11, Issue 22
DOI: 10.1039/b903200b

Systematic Investigation of Modern Quantum Chemical Methods to Predict Electronic Circular Dichroism Spectra
journal, April 2003

Diedrich, Christian; Grimme, Stefan
The Journal of Physical Chemistry A, Vol. 107, Issue 14
DOI: 10.1021/jp0275802

Calibration of Energy-Specific TDDFT for Modeling K-edge XAS Spectra of Light Elements
journal, June 2015

Lestrange, Patrick J.; Nguyen, Phu D.; Li, Xiaosong
Journal of Chemical Theory and Computation, Vol. 11, Issue 7
DOI: 10.1021/acs.jctc.5b00169

Chiroptical properties from time-dependent density functional theory. I. Circular dichroism spectra of organic molecules
journal, April 2002

Autschbach, Jochen; Ziegler, Tom; van Gisbergen, Stan J. A.
The Journal of Chemical Physics, Vol. 116, Issue 16
DOI: 10.1063/1.1436466

Circular Dichroism of Helicenes Investigated by Time-Dependent Density Functional Theory
journal, March 2000

Furche, Filipp; Ahlrichs, Reinhart; Wachsmann, Claudia
Journal of the American Chemical Society, Vol. 122, Issue 8
DOI: 10.1021/ja991960s

How Important is Parity Violation for Molecular and Biomolecular Chirality?
journal, December 2002

Quack, Martin
Angewandte Chemie International Edition, Vol. 41, Issue 24
DOI: 10.1002/anie.200290005

Efficient diffuse function-augmented basis sets for anion calculations. III. The 3-21+G basis set for first-row elements, Li-F
journal, October 1983

Clark, Timothy; Chandrasekhar, Jayaraman; Spitznagel, G�nther W.
Journal of Computational Chemistry, Vol. 4, Issue 3
DOI: 10.1002/jcc.540040303

Experimental circular dichroism and VUV spectra of substituted oxiranes and thiiranes
journal, June 1994

Breest, A.; Ochmann, P.; Pulm, F.
Molecular Physics, Vol. 82, Issue 3
DOI: 10.1080/00268979400100404

Molecular Light Scattering and Optical Activity
book, August 2009

Barron, Laurence D.
DOI: 10.1017/CBO9780511535468

Efficient first-principles electronic dynamics
journal, May 2011

Liang, Wenkel; Chapman, Craig T.; Li, Xiaosong
The Journal of Chemical Physics, Vol. 134, Issue 18
DOI: 10.1063/1.3589144

Works referencing / citing this record:

The Chronus Quantum software package
journal, August 2019

Williams‐Young, David B.; Petrone, Alessio; Sun, Shichao
WIREs Computational Molecular Science, Vol. 10, Issue 2
DOI: 10.1002/wcms.1436

Self-consistent predictor/corrector algorithms for stable and efficient integration of the time-dependent Kohn-Sham equation
journal, January 2018

Zhu, Ying; Herbert, John M.
The Journal of Chemical Physics, Vol. 148, Issue 4
DOI: 10.1063/1.5004675

Resolution-of-identity accelerated relativistic two- and four-component electron dynamics approach to chiroptical spectroscopies
journal, November 2018

Konecny, Lukas; Kadek, Marius; Komorovsky, Stanislav
The Journal of Chemical Physics, Vol. 149, Issue 20
DOI: 10.1063/1.5051032

Efficient calculation of (resonance) Raman spectra and excitation profiles with real-time propagation
journal, November 2018

Mattiat, Johann; Luber, Sandra
The Journal of Chemical Physics, Vol. 149, Issue 17
DOI: 10.1063/1.5051250

Propagation of maximally localized Wannier functions in real-time TDDFT
journal, May 2019

Yost, Dillon C.; Yao, Yi; Kanai, Yosuke
The Journal of Chemical Physics, Vol. 150, Issue 19
DOI: 10.1063/1.5095631

A general time-domain formulation of equation-of-motion coupled-cluster theory for linear spectroscopy
journal, November 2019

Nascimento, Daniel R.; DePrince, A. Eugene
The Journal of Chemical Physics, Vol. 151, Issue 20
DOI: 10.1063/1.5125494

Efficient calculation of (resonance) Raman spectra and excitation profiles with real-time propagation
text, January 2018

Mattiat, Johann; Luber, Sandra
American Institute of Physics
DOI: 10.5167/uzh-162379

Propagation of maximally localized Wannier functions in real-time TDDFT
text, January 2019

Yost, Dillon C.; Yao, Yi; Kanai, Yosuke
arXiv
DOI: 10.48550/arxiv.1903.05081

Environmental Effects with Frozen-Density Embedding in Real-Time Time-Dependent Density Functional Theory Using Localized Basis Functions
journal, July 2020

De Santis, Matteo; Belpassi, Leonardo; Jacob, Christoph R.
Journal of Chemical Theory and Computation, Vol. 16, Issue 9
DOI: 10.1021/acs.jctc.0c00603

Valence and core excitons in solids from velocity-gauge real-time TDDFT with range-separated hybrid functionals: An LCAO approach
preprint, January 2018

Pemmaraju, C. D.
arXiv
DOI: 10.48550/arxiv.1810.00473

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Title: An atomic orbital based real-time time-dependent density functional theory for computing electronic circular dichroism band spectra

Abstract

Citation Formats

Generalized Gradient Approximation Made Simple journal, October 1996

On the gauge invariance of nonperturbative electronic dynamics using the time-dependent Hartree-Fock and time-dependent Kohn-Sham journal, October 2011

Application of the time-dependent local density approximation to optical activity journal, August 1999

Electronic circular dichroism spectra from the complex polarization propagator journal, April 2007

Generalized Gradient Approximation Made Simple [Phys. Rev. Lett. 77, 3865 (1996)] journal, February 1997

Time-dependent density functional theory Ehrenfest dynamics: Collisions between atomic oxygen and graphite clusters journal, April 2007

The influence of polarization functions on molecular orbital hydrogenation energies journal, January 1973

Coupled cluster calculations of optical rotatory dispersion of ( S )-methyloxirane journal, August 2004

Comparison of Real-Time and Linear-Response Time-Dependent Density Functional Theories for Molecular Chromophores Ranging from Sparse to High Densities of States journal, February 2015

Near-resonant absorption in the time-dependent self-consistent field and multiconfigurational self-consistent field approximations journal, January 2001

Determination of Absolute Configuration Using Optical Rotation Calculated Using Density Functional Theory journal, December 2002

Symmetry properties of chiral carbon nanotubes journal, June 1993

Determination of absolute configuration using ab initio calculation of optical rotation journal, January 2003

Structure/Chiroptics Relationships of Planar Chiral and Helical Molecules journal, August 1998

Energy-Specific Equation-of-Motion Coupled-Cluster Methods for High-Energy Excited States: Application to K -edge X-ray Absorption Spectroscopy journal, August 2015

Recent Advances in Wave Function-Based Methods of Molecular-Property Calculations journal, December 2011

Self‐consistent molecular orbital methods. XX. A basis set for correlated wave functions journal, January 1980

Energy-Specific Linear Response TDHF/TDDFT for Calculating High-Energy Excited States journal, October 2011

Ab initio calculation of molecular chiroptical properties journal, December 2005

Ab initio calculation of electronic circular dichroism fortrans-cyclooctene using London atomic orbitals journal, March 1995

Spintronics and Chirality: Spin Selectivity in Electron Transport Through Chiral Molecules journal, April 2015

Towards a gauge invariant method for molecular chiroptical properties in TDDFT journal, January 2009

Systematic Investigation of Modern Quantum Chemical Methods to Predict Electronic Circular Dichroism Spectra journal, April 2003

Calibration of Energy-Specific TDDFT for Modeling K-edge XAS Spectra of Light Elements journal, June 2015

Chiroptical properties from time-dependent density functional theory. I. Circular dichroism spectra of organic molecules journal, April 2002

Circular Dichroism of Helicenes Investigated by Time-Dependent Density Functional Theory journal, March 2000

How Important is Parity Violation for Molecular and Biomolecular Chirality? journal, December 2002

Efficient diffuse function-augmented basis sets for anion calculations. III. The 3-21+G basis set for first-row elements, Li-F journal, October 1983

Experimental circular dichroism and VUV spectra of substituted oxiranes and thiiranes journal, June 1994

Molecular Light Scattering and Optical Activity book, August 2009

Efficient first-principles electronic dynamics journal, May 2011

The Chronus Quantum software package journal, August 2019

Self-consistent predictor/corrector algorithms for stable and efficient integration of the time-dependent Kohn-Sham equation journal, January 2018

Resolution-of-identity accelerated relativistic two- and four-component electron dynamics approach to chiroptical spectroscopies journal, November 2018

Efficient calculation of (resonance) Raman spectra and excitation profiles with real-time propagation journal, November 2018

Propagation of maximally localized Wannier functions in real-time TDDFT journal, May 2019

A general time-domain formulation of equation-of-motion coupled-cluster theory for linear spectroscopy journal, November 2019

Efficient calculation of (resonance) Raman spectra and excitation profiles with real-time propagation text, January 2018

Propagation of maximally localized Wannier functions in real-time TDDFT text, January 2019

Environmental Effects with Frozen-Density Embedding in Real-Time Time-Dependent Density Functional Theory Using Localized Basis Functions journal, July 2020

Valence and core excitons in solids from velocity-gauge real-time TDDFT with range-separated hybrid functionals: An LCAO approach preprint, January 2018

Generalized Gradient Approximation Made Simple
journal, October 1996

On the gauge invariance of nonperturbative electronic dynamics using the time-dependent Hartree-Fock and time-dependent Kohn-Sham
journal, October 2011

Application of the time-dependent local density approximation to optical activity
journal, August 1999

Electronic circular dichroism spectra from the complex polarization propagator
journal, April 2007

Generalized Gradient Approximation Made Simple [Phys. Rev. Lett. 77, 3865 (1996)]
journal, February 1997

Time-dependent density functional theory Ehrenfest dynamics: Collisions between atomic oxygen and graphite clusters
journal, April 2007

The influence of polarization functions on molecular orbital hydrogenation energies
journal, January 1973

Coupled cluster calculations of optical rotatory dispersion of ( S )-methyloxirane
journal, August 2004

Comparison of Real-Time and Linear-Response Time-Dependent Density Functional Theories for Molecular Chromophores Ranging from Sparse to High Densities of States
journal, February 2015

Near-resonant absorption in the time-dependent self-consistent field and multiconfigurational self-consistent field approximations
journal, January 2001

Determination of Absolute Configuration Using Optical Rotation Calculated Using Density Functional Theory
journal, December 2002

Symmetry properties of chiral carbon nanotubes
journal, June 1993

Determination of absolute configuration using ab initio calculation of optical rotation
journal, January 2003

Structure/Chiroptics Relationships of Planar Chiral and Helical Molecules
journal, August 1998

Energy-Specific Equation-of-Motion Coupled-Cluster Methods for High-Energy Excited States: Application to K -edge X-ray Absorption Spectroscopy
journal, August 2015

Recent Advances in Wave Function-Based Methods of Molecular-Property Calculations
journal, December 2011

Self‐consistent molecular orbital methods. XX. A basis set for correlated wave functions
journal, January 1980

Energy-Specific Linear Response TDHF/TDDFT for Calculating High-Energy Excited States
journal, October 2011

Ab initio calculation of molecular chiroptical properties
journal, December 2005

Ab initio calculation of electronic circular dichroism fortrans-cyclooctene using London atomic orbitals
journal, March 1995

Spintronics and Chirality: Spin Selectivity in Electron Transport Through Chiral Molecules
journal, April 2015

Towards a gauge invariant method for molecular chiroptical properties in TDDFT
journal, January 2009

Systematic Investigation of Modern Quantum Chemical Methods to Predict Electronic Circular Dichroism Spectra
journal, April 2003

Calibration of Energy-Specific TDDFT for Modeling K-edge XAS Spectra of Light Elements
journal, June 2015

Chiroptical properties from time-dependent density functional theory. I. Circular dichroism spectra of organic molecules
journal, April 2002

Circular Dichroism of Helicenes Investigated by Time-Dependent Density Functional Theory
journal, March 2000

How Important is Parity Violation for Molecular and Biomolecular Chirality?
journal, December 2002

Efficient diffuse function-augmented basis sets for anion calculations. III. The 3-21+G basis set for first-row elements, Li-F
journal, October 1983

Experimental circular dichroism and VUV spectra of substituted oxiranes and thiiranes
journal, June 1994

Molecular Light Scattering and Optical Activity
book, August 2009

Efficient first-principles electronic dynamics
journal, May 2011

The Chronus Quantum software package
journal, August 2019

Self-consistent predictor/corrector algorithms for stable and efficient integration of the time-dependent Kohn-Sham equation
journal, January 2018

Resolution-of-identity accelerated relativistic two- and four-component electron dynamics approach to chiroptical spectroscopies
journal, November 2018

Efficient calculation of (resonance) Raman spectra and excitation profiles with real-time propagation
journal, November 2018

Propagation of maximally localized Wannier functions in real-time TDDFT
journal, May 2019

A general time-domain formulation of equation-of-motion coupled-cluster theory for linear spectroscopy
journal, November 2019

Efficient calculation of (resonance) Raman spectra and excitation profiles with real-time propagation
text, January 2018

Propagation of maximally localized Wannier functions in real-time TDDFT
text, January 2019

Environmental Effects with Frozen-Density Embedding in Real-Time Time-Dependent Density Functional Theory Using Localized Basis Functions
journal, July 2020

Valence and core excitons in solids from velocity-gauge real-time TDDFT with range-separated hybrid functionals: An LCAO approach
preprint, January 2018