Constrained density functional theory calculation with iterative optimization

Kidd, Daniel; Umar, A. S.; Varga, Kálmán

doi:10.1103/PhysRevB.98.075108

Title: Constrained density functional theory calculation with iterative optimization

Authors:: Kidd, Daniel; Umar, A. S.; Varga, Kálmán

Publication Date:: Mon Aug 06 00:00:00 EDT 2018

Sponsoring Org.:: USDOE

OSTI Identifier:: 1463044

Grant/Contract Number:: SC0013847

Resource Type:: Publisher's Accepted Manuscript

Journal Name:: Physical Review B

Additional Journal Information:: Journal Name: Physical Review B Journal Volume: 98 Journal Issue: 7; Journal ID: ISSN 2469-9950

Publisher:: American Physical Society

Country of Publication:: United States

Language:: English

Citation Formats


                    Kidd, Daniel, Umar, A. S., and Varga, Kálmán. Constrained density functional theory calculation with iterative optimization.  United States: N. p., 2018. 
Web.  doi:10.1103/PhysRevB.98.075108.

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                    Kidd, Daniel, Umar, A. S., & Varga, Kálmán. Constrained density functional theory calculation with iterative optimization.  United States.  https://doi.org/10.1103/PhysRevB.98.075108

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                    Kidd, Daniel, Umar, A. S., and Varga, Kálmán. Mon .  
"Constrained density functional theory calculation with iterative optimization".  United States.  https://doi.org/10.1103/PhysRevB.98.075108.

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@article{osti_1463044,

  title        = {Constrained density functional theory calculation with iterative optimization},

  author       = {Kidd, Daniel and Umar, A. S. and Varga, Kálmán},

  abstractNote = {},

  doi          = {10.1103/PhysRevB.98.075108},

  journal      = {Physical Review B},

  number       = 7,

  volume       = 98,

  place        = {United States},

  year         = {Mon Aug 06 00:00:00 EDT 2018},

  month        = {Mon Aug 06 00:00:00 EDT 2018}

}

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Works referenced in this record:

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Title: Constrained density functional theory calculation with iterative optimization

Citation Formats

Constrained density functional theory for first principles spin dynamics journal, April 1999

Damped relaxation techniques to calculate relativistic bound states journal, October 1989

Short-Range to Long-Range Charge-Transfer Excitations in the Zincbacteriochlorin-Bacteriochlorin Complex: A Bethe-Salpeter Study journal, October 2012

A comparative study of Hartree-Fock iteration techniques journal, April 1982

Strong coupling of the single excitations in the Q -like bands of phenylene-linked free-base and zinc bacteriochlorin dimers: A time-dependent density functional theory study journal, April 2002

Density-functional exchange-energy approximation with correct asymptotic behavior journal, September 1988

Exciton/Charge-Transfer Electronic Couplings in Organic Semiconductors journal, February 2011

Computational approaches to charge transfer excitations in a zinc tetraphenylporphyrin and C70 complex journal, March 2010

Linear Scaling Constrained Density Functional Theory in CONQUEST journal, March 2011

Ground States of Constrained Systems: Application to Cerium Impurities journal, December 1984

Density as a constraint and the separation of internal excitation energy in TDHF journal, September 1985

The influence of initial conditions on charge transfer dynamics journal, January 2009

Electron states, magnetism, and the Verwey transition in magnetite journal, December 1991

Application of the imaginary time step method to the solution of the static Hartree-Fock problem journal, June 1980

Constrained Density Functional Theory journal, November 2011

Nonadiabatic potential-energy surfaces by constrained density-functional theory journal, March 2007

Density-based energy decomposition analysis for intermolecular interactions with variationally determined intermediate state energies journal, October 2009

Implementation of Constrained DFT for Computing Charge Transfer Rates within the Projector Augmented Wave Method journal, October 2016

Bonded-atom fragments for describing molecular charge densities journal, January 1977

Constrained-Orbital Density Functional Theory. Computational Method and Applications to Surface Chemical Processes journal, July 2017

Efficient pseudopotentials for plane-wave calculations journal, January 1991

Orthogonality Constrained Density Functional Theory for Electronic Excited States journal, May 2013

Charge constrained density functional molecular dynamics for simulation of condensed phase electron transfer reactions journal, January 2009

Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density journal, January 1988

Isomer Shifts and Their Relation to Charge Transfer in Dilute Fe Alloys journal, June 1986

Lagrange multipliers and bounds to quantum mechanical properties journal, November 1971

Toward Fast and Accurate Evaluation of Charge On-Site Energies and Transfer Integrals in Supramolecular Architectures Using Linear Constrained Density Functional Theory (CDFT)-Based Methods journal, April 2015

Theory and application of explicitly correlated Gaussians journal, May 2013

Electronic structure of magnetic impurities calculated from first principles journal, December 1980

Multiscale quantum/atomistic coupling using constrained density functional theory journal, February 2013

Inhomogeneous Electron Gas journal, November 1964

Constrained Density Functional Theory and Its Application in Long-Range Electron Transfer journal, May 2006

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

Fragment approach to constrained density functional theory calculations using Daubechies wavelets journal, June 2015

Constrained-DFT method for accurate energy-level alignment of metal/molecule interfaces journal, October 2013

Robust and Efficient Constrained DFT Molecular Dynamics Approach for Biochemical Modeling journal, January 2012

Perturbed ground state method for electron transfer journal, November 1999

Extrafluorescent electroluminescence in organic light-emitting devices journal, April 2007

Direct optimization method to study constrained systems within density-functional theory journal, August 2005

Efficient Constrained Density Functional Theory Implementation for Simulation of Condensed Phase Electron Transfer Reactions journal, January 2017

Electronic coupling matrix elements from charge constrained density functional theory calculations using a plane wave basis set journal, December 2010

Scaled Second-Order Perturbation Corrections to Configuration Interaction Singles: Efficient and Reliable Excitation Energy Methods journal, June 2007

Constrained density functional for noncollinear magnetism journal, February 2015

A transferable model for singlet-fission kinetics journal, May 2014

Time-dependent Hartree-Fock calculations of 4 He + 14 C, 12 C + 12 C ( 0 + ), and 4 He + 20 Ne molecular formations journal, July 1985

The application of CAM-B3LYP to the charge-transfer band problem of the zincbacteriochlorin–bacteriochlorin complex journal, March 2006

Configuration interaction based on constrained density functional theory: A multireference method journal, October 2007

Constrained density functional theory for first principles spin dynamics
journal, April 1999

Damped relaxation techniques to calculate relativistic bound states
journal, October 1989

Short-Range to Long-Range Charge-Transfer Excitations in the Zincbacteriochlorin-Bacteriochlorin Complex: A Bethe-Salpeter Study
journal, October 2012

A comparative study of Hartree-Fock iteration techniques
journal, April 1982

Strong coupling of the single excitations in the Q -like bands of phenylene-linked free-base and zinc bacteriochlorin dimers: A time-dependent density functional theory study
journal, April 2002

Density-functional exchange-energy approximation with correct asymptotic behavior
journal, September 1988

Exciton/Charge-Transfer Electronic Couplings in Organic Semiconductors
journal, February 2011

Computational approaches to charge transfer excitations in a zinc tetraphenylporphyrin and C70 complex
journal, March 2010

Linear Scaling Constrained Density Functional Theory in CONQUEST
journal, March 2011

Ground States of Constrained Systems: Application to Cerium Impurities
journal, December 1984

Density as a constraint and the separation of internal excitation energy in TDHF
journal, September 1985

The influence of initial conditions on charge transfer dynamics
journal, January 2009

Electron states, magnetism, and the Verwey transition in magnetite
journal, December 1991

Application of the imaginary time step method to the solution of the static Hartree-Fock problem
journal, June 1980

Constrained Density Functional Theory
journal, November 2011

Nonadiabatic potential-energy surfaces by constrained density-functional theory
journal, March 2007

Density-based energy decomposition analysis for intermolecular interactions with variationally determined intermediate state energies
journal, October 2009

Implementation of Constrained DFT for Computing Charge Transfer Rates within the Projector Augmented Wave Method
journal, October 2016

Bonded-atom fragments for describing molecular charge densities
journal, January 1977

Constrained-Orbital Density Functional Theory. Computational Method and Applications to Surface Chemical Processes
journal, July 2017

Efficient pseudopotentials for plane-wave calculations
journal, January 1991

Orthogonality Constrained Density Functional Theory for Electronic Excited States
journal, May 2013

Charge constrained density functional molecular dynamics for simulation of condensed phase electron transfer reactions
journal, January 2009

Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density
journal, January 1988

Isomer Shifts and Their Relation to Charge Transfer in Dilute Fe Alloys
journal, June 1986

Lagrange multipliers and bounds to quantum mechanical properties
journal, November 1971

Toward Fast and Accurate Evaluation of Charge On-Site Energies and Transfer Integrals in Supramolecular Architectures Using Linear Constrained Density Functional Theory (CDFT)-Based Methods
journal, April 2015

Theory and application of explicitly correlated Gaussians
journal, May 2013

Electronic structure of magnetic impurities calculated from first principles
journal, December 1980

Multiscale quantum/atomistic coupling using constrained density functional theory
journal, February 2013

Inhomogeneous Electron Gas
journal, November 1964

Constrained Density Functional Theory and Its Application in Long-Range Electron Transfer
journal, May 2006

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

Fragment approach to constrained density functional theory calculations using Daubechies wavelets
journal, June 2015

Constrained-DFT method for accurate energy-level alignment of metal/molecule interfaces
journal, October 2013

Robust and Efficient Constrained DFT Molecular Dynamics Approach for Biochemical Modeling
journal, January 2012

Perturbed ground state method for electron transfer
journal, November 1999

Extrafluorescent electroluminescence in organic light-emitting devices
journal, April 2007

Direct optimization method to study constrained systems within density-functional theory
journal, August 2005

Efficient Constrained Density Functional Theory Implementation for Simulation of Condensed Phase Electron Transfer Reactions
journal, January 2017

Electronic coupling matrix elements from charge constrained density functional theory calculations using a plane wave basis set
journal, December 2010

Scaled Second-Order Perturbation Corrections to Configuration Interaction Singles: Efficient and Reliable Excitation Energy Methods
journal, June 2007

Constrained density functional for noncollinear magnetism
journal, February 2015

A transferable model for singlet-fission kinetics
journal, May 2014

Time-dependent Hartree-Fock calculations of ${}^{4}$ He $+^{14}$ C, ${}^{12}$ C $+^{12}$ C ${(0}^{+}$ ), and ${}^{4}$ He $+^{20}$ Ne molecular formations
journal, July 1985

The application of CAM-B3LYP to the charge-transfer band problem of the zincbacteriochlorin–bacteriochlorin complex
journal, March 2006

Configuration interaction based on constrained density functional theory: A multireference method
journal, October 2007