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

Journal Article · Mon Aug 06 00:00:00 EDT 2018 · Physical Review B

DOI:https://doi.org/10.1103/PhysRevB.98.075108· OSTI ID:1463044

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

View Accepted Manuscript (Publisher)

Cite

Export

Save

Sponsoring Organization:: USDOE

Grant/Contract Number:: SC0013847

OSTI ID:: 1463044

Journal Information:: Physical Review B, Journal Name: Physical Review B Vol. 98 Journal Issue: 7; ISSN 2469-9950

Publisher:: American Physical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

Citation Metrics:

Cited by: 5 works

Citation information provided by
Web of Science

References (47)

Constrained density functional theory for first principles spin dynamics Újfalussy, B.; Wang, Xin-Dong; Nicholson, D. M. C. Journal of Applied Physics, Vol. 85, Issue 8 https://doi.org/10.1063/1.370494	journal	April 1999
Damped relaxation techniques to calculate relativistic bound states Bottcher, C.; Strayer, M. R.; Umar, A. S. Physical Review A, Vol. 40, Issue 8 https://doi.org/10.1103/PhysRevA.40.4182	journal	October 1989
Short-Range to Long-Range Charge-Transfer Excitations in the Zincbacteriochlorin-Bacteriochlorin Complex: A Bethe-Salpeter Study Duchemin, I.; Deutsch, T.; Blase, X. Physical Review Letters, Vol. 109, Issue 16 https://doi.org/10.1103/PhysRevLett.109.167801	journal	October 2012
A comparative study of Hartree-Fock iteration techniques Reinhard, P. -G.; Cusson, R. Y. Nuclear Physics A, Vol. 378, Issue 3 https://doi.org/10.1016/0375-9474(82)90458-4	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 Yamaguchi, Yoichi; Yokoyama, Shiyoshi; Mashiko, Shinro The Journal of Chemical Physics, Vol. 116, Issue 15 https://doi.org/10.1063/1.1461815	journal	April 2002
Density-functional exchange-energy approximation with correct asymptotic behavior Becke, A. D. Physical Review A, Vol. 38, Issue 6 https://doi.org/10.1103/PhysRevA.38.3098	journal	September 1988
Exciton/Charge-Transfer Electronic Couplings in Organic Semiconductors Difley, Seth; Van Voorhis, Troy Journal of Chemical Theory and Computation, Vol. 7, Issue 3 https://doi.org/10.1021/ct100508y	journal	February 2011
Computational approaches to charge transfer excitations in a zinc tetraphenylporphyrin and C70 complex Ghosh, Prasenjit; Gebauer, Ralph The Journal of Chemical Physics, Vol. 132, Issue 10 https://doi.org/10.1063/1.3326226	journal	March 2010
Linear Scaling Constrained Density Functional Theory in CONQUEST Sena, Alex M. P.; Miyazaki, Tsuyoshi; Bowler, David R. Journal of Chemical Theory and Computation, Vol. 7, Issue 4 https://doi.org/10.1021/ct100601n	journal	March 2011
Ground States of Constrained Systems: Application to Cerium Impurities Dederichs, P. H.; Blügel, S.; Zeller, R. Physical Review Letters, Vol. 53, Issue 26 https://doi.org/10.1103/PhysRevLett.53.2512	journal	December 1984
Density as a constraint and the separation of internal excitation energy in TDHF Cusson, R. Y.; Reinhard, P. -G.; Strayer, M. R. Zeitschrift f�r Physik A Atoms and Nuclei, Vol. 320, Issue 3 https://doi.org/10.1007/BF01415725	journal	September 1985
The influence of initial conditions on charge transfer dynamics Eshuis, Henk; van Voorhis, Troy Physical Chemistry Chemical Physics, Vol. 11, Issue 44 https://doi.org/10.1039/b912085h	journal	January 2009
Electron states, magnetism, and the Verwey transition in magnetite Zhang, Ze; Satpathy, Sashi Physical Review B, Vol. 44, Issue 24 https://doi.org/10.1103/PhysRevB.44.13319	journal	December 1991
Application of the imaginary time step method to the solution of the static Hartree-Fock problem Davies, K. T. R.; Flocard, H.; Krieger, S. Nuclear Physics A, Vol. 342, Issue 1 https://doi.org/10.1016/0375-9474(80)90509-6	journal	June 1980
Constrained Density Functional Theory Kaduk, Benjamin; Kowalczyk, Tim; Van Voorhis, Troy Chemical Reviews, Vol. 112, Issue 1 https://doi.org/10.1021/cr200148b	journal	November 2011
Nonadiabatic potential-energy surfaces by constrained density-functional theory Behler, Jörg; Delley, Bernard; Reuter, Karsten Physical Review B, Vol. 75, Issue 11 https://doi.org/10.1103/PhysRevB.75.115409	journal	March 2007
Density-based energy decomposition analysis for intermolecular interactions with variationally determined intermediate state energies Wu, Qin; Ayers, Paul W.; Zhang, Yingkai The Journal of Chemical Physics, Vol. 131, Issue 16 https://doi.org/10.1063/1.3253797	journal	October 2009
Implementation of Constrained DFT for Computing Charge Transfer Rates within the Projector Augmented Wave Method Melander, Marko; Jónsson, Elvar Ö.; Mortensen, Jens J. Journal of Chemical Theory and Computation, Vol. 12, Issue 11 https://doi.org/10.1021/acs.jctc.6b00815	journal	October 2016
Bonded-atom fragments for describing molecular charge densities Hirshfeld, F. L. Theoretica Chimica Acta, Vol. 44, Issue 2 https://doi.org/10.1007/BF00549096	journal	January 1977
Constrained-Orbital Density Functional Theory. Computational Method and Applications to Surface Chemical Processes Plaisance, Craig P.; van Santen, Rutger A.; Reuter, Karsten Journal of Chemical Theory and Computation, Vol. 13, Issue 8 https://doi.org/10.1021/acs.jctc.7b00362	journal	July 2017
Efficient pseudopotentials for plane-wave calculations Troullier, N.; Martins, José Luriaas Physical Review B, Vol. 43, Issue 3 https://doi.org/10.1103/PhysRevB.43.1993	journal	January 1991
Orthogonality Constrained Density Functional Theory for Electronic Excited States Evangelista, Francesco A.; Shushkov, Philip; Tully, John C. The Journal of Physical Chemistry A, Vol. 117, Issue 32 https://doi.org/10.1021/jp401323d	journal	May 2013
Charge constrained density functional molecular dynamics for simulation of condensed phase electron transfer reactions Oberhofer, Harald; Blumberger, Jochen The Journal of Chemical Physics, Vol. 131, Issue 6 https://doi.org/10.1063/1.3190169	journal	January 2009
Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density Lee, Chengteh; Yang, Weitao; Parr, Robert G. Physical Review B, Vol. 37, Issue 2 https://doi.org/10.1103/PhysRevB.37.785	journal	January 1988
Isomer Shifts and Their Relation to Charge Transfer in Dilute Fe Alloys Akai, H.; Blügel, S.; Zeller, R. Physical Review Letters, Vol. 56, Issue 22 https://doi.org/10.1103/PhysRevLett.56.2407	journal	June 1986
Lagrange multipliers and bounds to quantum mechanical properties Cohen, M.; Feldmann, T. Journal of Physics A: General Physics, Vol. 4, Issue 6 https://doi.org/10.1088/0305-4470/4/6/003	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 Ratcliff, Laura E.; Grisanti, Luca; Genovese, Luigi Journal of Chemical Theory and Computation, Vol. 11, Issue 5 https://doi.org/10.1021/acs.jctc.5b00057	journal	April 2015
Theory and application of explicitly correlated Gaussians Mitroy, Jim; Bubin, Sergiy; Horiuchi, Wataru Reviews of Modern Physics, Vol. 85, Issue 2 https://doi.org/10.1103/RevModPhys.85.693	journal	May 2013
Electronic structure of magnetic impurities calculated from first principles Podloucky, R.; Zeller, R.; Dederichs, P. H. Physical Review B, Vol. 22, Issue 12 https://doi.org/10.1103/PhysRevB.22.5777	journal	December 1980
Multiscale quantum/atomistic coupling using constrained density functional theory Zhang, Xu; Lu, Gang; Curtin, W. A. Physical Review B, Vol. 87, Issue 5 https://doi.org/10.1103/PhysRevB.87.054113	journal	February 2013
Inhomogeneous Electron Gas Hohenberg, P.; Kohn, W. Physical Review, Vol. 136, Issue 3B, p. B864-B871 https://doi.org/10.1103/PhysRev.136.B864	journal	November 1964
Constrained Density Functional Theory and Its Application in Long-Range Electron Transfer Wu, Qin; Van Voorhis, Troy Journal of Chemical Theory and Computation, Vol. 2, Issue 3 https://doi.org/10.1021/ct0503163	journal	May 2006
Failure of Time-Dependent Density Functional Theory for Long-Range Charge-Transfer Excited States: The Zincbacteriochlorin−Bacteriochlorin and Bacteriochlorophyll−Spheroidene Complexes Dreuw, Andreas; Head-Gordon, Martin Journal of the American Chemical Society, Vol. 126, Issue 12 https://doi.org/10.1021/ja039556n	journal	March 2004
Fragment approach to constrained density functional theory calculations using Daubechies wavelets Ratcliff, Laura E.; Genovese, Luigi; Mohr, Stephan The Journal of Chemical Physics, Vol. 142, Issue 23 https://doi.org/10.1063/1.4922378	journal	June 2015
Constrained-DFT method for accurate energy-level alignment of metal/molecule interfaces Souza, A. M.; Rungger, I.; Pemmaraju, C. D. Physical Review B, Vol. 88, Issue 16 https://doi.org/10.1103/PhysRevB.88.165112	journal	October 2013
Robust and Efficient Constrained DFT Molecular Dynamics Approach for Biochemical Modeling Řezáč, Jan; Lévy, Bernard; Demachy, Isabelle Journal of Chemical Theory and Computation, Vol. 8, Issue 2 https://doi.org/10.1021/ct200570u	journal	January 2012
Perturbed ground state method for electron transfer Prezhdo, Oleg V.; Kindt, James T.; Tully, John C. The Journal of Chemical Physics, Vol. 111, Issue 17 https://doi.org/10.1063/1.480117	journal	November 1999
Extrafluorescent electroluminescence in organic light-emitting devices Segal, M.; Singh, M.; Rivoire, K. Nature Materials, Vol. 6, Issue 5 https://doi.org/10.1038/nmat1885	journal	April 2007
Direct optimization method to study constrained systems within density-functional theory Wu, Qin; Van Voorhis, Troy Physical Review A, Vol. 72, Issue 2 https://doi.org/10.1103/PhysRevA.72.024502	journal	August 2005
Efficient Constrained Density Functional Theory Implementation for Simulation of Condensed Phase Electron Transfer Reactions Holmberg, Nico; Laasonen, Kari Journal of Chemical Theory and Computation, Vol. 13, Issue 2 https://doi.org/10.1021/acs.jctc.6b01085	journal	January 2017
Electronic coupling matrix elements from charge constrained density functional theory calculations using a plane wave basis set Oberhofer, Harald; Blumberger, Jochen The Journal of Chemical Physics, Vol. 133, Issue 24 https://doi.org/10.1063/1.3507878	journal	December 2010
Scaled Second-Order Perturbation Corrections to Configuration Interaction Singles: Efficient and Reliable Excitation Energy Methods Rhee, Young Min; Head-Gordon, Martin The Journal of Physical Chemistry A, Vol. 111, Issue 24 https://doi.org/10.1021/jp068409j	journal	June 2007
Constrained density functional for noncollinear magnetism Ma, Pui-Wai; Dudarev, S. L. Physical Review B, Vol. 91, Issue 5 https://doi.org/10.1103/PhysRevB.91.054420	journal	February 2015
A transferable model for singlet-fission kinetics Yost, Shane R.; Lee, Jiye; Wilson, Mark W. B. Nature Chemistry, Vol. 6, Issue 6 https://doi.org/10.1038/nchem.1945	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 Umar, A. S.; Strayer, M. R.; Cusson, R. Y. Physical Review C, Vol. 32, Issue 1 https://doi.org/10.1103/PhysRevC.32.172	journal	July 1985
The application of CAM-B3LYP to the charge-transfer band problem of the zincbacteriochlorin–bacteriochlorin complex Kobayashi, Rika; Amos, Roger D. Chemical Physics Letters, Vol. 420, Issue 1-3 https://doi.org/10.1016/j.cplett.2005.12.040	journal	March 2006
Configuration interaction based on constrained density functional theory: A multireference method Wu, Qin; Cheng, Chiao-Lun; Van Voorhis, Troy The Journal of Chemical Physics, Vol. 127, Issue 16 https://doi.org/10.1063/1.2800022	journal	October 2007

Similar Records

Constrained density functional theory calculation with iterative optimization

Journal Article · Wed Aug 01 00:00:00 EDT 2018 · Physical Review B · OSTI ID:1463044

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

Electronic Coupling Calculations for Bridge-Mediated Charge Transfer Using Constrained Density Functional Theory (CDFT) and Effective Hamiltonian Approaches at the Density Functional Theory (DFT) and Fragment-Orbital Density Functional Tight Binding (FODFTB) Level

Journal Article · Fri Sep 09 00:00:00 EDT 2016 · Journal of Chemical Theory and Computation · OSTI ID:1463044

Gillet, Natacha; Berstis, Laura; Wu, Xiaojing; +5 more

Direct optimization method to study constrained systems within density-functional theory

Journal Article · Mon Aug 15 00:00:00 EDT 2005 · Physical Review. A · OSTI ID:1463044

Qin, Wu; Van Voorhis, Troy

Title: Constrained density functional theory calculation with iterative optimization

Citation Formats

References (47)

Similar Records

Related Subjects