Fragment-based treatment of delocalization and static correlation errors in density-functional theory
- Authors:
-
- Department of Chemistry, Purdue University, 560 Oval Dr., West Lafayette, Indiana 47907, USA
- Department of Chemistry, Purdue University, 560 Oval Dr., West Lafayette, Indiana 47907, USA, Department of Physics and Astronomy, Purdue University, 525 Northwestern Ave., West Lafayette, Indiana 47907, USA
- Publication Date:
- Sponsoring Org.:
- USDOE
- OSTI Identifier:
- 1234054
- Grant/Contract Number:
- FG02-10ER16196; SC0005031
- Resource Type:
- Publisher's Accepted Manuscript
- Journal Name:
- Journal of Chemical Physics
- Additional Journal Information:
- Journal Name: Journal of Chemical Physics Journal Volume: 143 Journal Issue: 23; Journal ID: ISSN 0021-9606
- Publisher:
- American Institute of Physics
- Country of Publication:
- United States
- Language:
- English
Citation Formats
Nafziger, Jonathan, and Wasserman, Adam. Fragment-based treatment of delocalization and static correlation errors in density-functional theory. United States: N. p., 2015.
Web. doi:10.1063/1.4937771.
Nafziger, Jonathan, & Wasserman, Adam. Fragment-based treatment of delocalization and static correlation errors in density-functional theory. United States. doi:10.1063/1.4937771.
Nafziger, Jonathan, and Wasserman, Adam. Mon .
"Fragment-based treatment of delocalization and static correlation errors in density-functional theory". United States. doi:10.1063/1.4937771.
@article{osti_1234054,
title = {Fragment-based treatment of delocalization and static correlation errors in density-functional theory},
author = {Nafziger, Jonathan and Wasserman, Adam},
abstractNote = {},
doi = {10.1063/1.4937771},
journal = {Journal of Chemical Physics},
number = 23,
volume = 143,
place = {United States},
year = {2015},
month = {12}
}
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DOI: 10.1063/1.4937771
DOI: 10.1063/1.4937771
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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
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
Density-Based Partitioning Methods for Ground-State Molecular Calculations
journal, July 2014
- Nafziger, Jonathan; Wasserman, Adam
- The Journal of Physical Chemistry A, Vol. 118, Issue 36
Molecular Kohn-Sham exchange-correlation potential from the correlated ab initio electron density
journal, September 1995
- Gritsenko, Oleg V.; van Leeuwen, Robert; Baerends, Evert Jan
- Physical Review A, Vol. 52, Issue 3
A numerical Hartree-Fock program for diatomic molecules
journal, November 1996
- Kobus, Jacek; Laaksonen, Leif; Sundholm, Dage
- Computer Physics Communications, Vol. 98, Issue 3
Revisiting Molecular Dissociation in Density Functional Theory: A Simple Model
journal, March 2009
- Tempel, David G.; Martínez, Todd J.; Maitra, Neepa T.
- Journal of Chemical Theory and Computation, Vol. 5, Issue 4
Exchange-correlation potential with correct asymptotic behavior
journal, April 1994
- van Leeuwen, R.; Baerends, E. J.
- Physical Review A, Vol. 49, Issue 4
Exact Kohn–Sham potential of strongly correlated finite systems
journal, December 2009
- Helbig, N.; Tokatly, I. V.; Rubio, A.
- The Journal of Chemical Physics, Vol. 131, Issue 22
Note on Exchange Phenomena in the Thomas Atom
journal, July 1930
- Dirac, P. A. M.
- Mathematical Proceedings of the Cambridge Philosophical Society, Vol. 26, Issue 3
Universal Dynamical Steps in the Exact Time-Dependent Exchange-Correlation Potential
journal, December 2012
- Elliott, P.; Fuks, J. I.; Rubio, A.
- Physical Review Letters, Vol. 109, Issue 26
Time-dependent density-functional theory in massively parallel computer architectures: the octopus project
journal, May 2012
- Andrade, Xavier; Alberdi-Rodriguez, Joseba; Strubbe, David A.
- Journal of Physics: Condensed Matter, Vol. 24, Issue 23
Self-consistently determined properties of solids without band-structure calculations
journal, October 1991
- Cortona, Pietro
- Physical Review B, Vol. 44, Issue 16
On the Foundations of Chemical Reactivity Theory
journal, March 2007
- Cohen, Morrel H.; Wasserman, Adam
- The Journal of Physical Chemistry A, Vol. 111, Issue 11
Localization and Delocalization Errors in Density Functional Theory and Implications for Band-Gap Prediction
journal, April 2008
- Mori-Sánchez, Paula; Cohen, Aron J.; Yang, Weitao
- Physical Review Letters, Vol. 100, Issue 14
Discontinuous Nature of the Exchange-Correlation Functional in Strongly Correlated Systems
journal, February 2009
- Mori-Sánchez, Paula; Cohen, Aron J.; Yang, Weitao
- Physical Review Letters, Vol. 102, Issue 6
Numerical Hartree–Fock–Slater calculations on diatomic molecules
journal, June 1982
- Becke, A. D.
- The Journal of Chemical Physics, Vol. 76, Issue 12
Inhomogeneous Electron Gas
journal, November 1964
- Hohenberg, P.; Kohn, W.
- Physical Review, Vol. 136, Issue 3B, p. B864-B871
Exact nonadditive kinetic potentials for embedded density functional theory
journal, August 2010
- Goodpaster, Jason D.; Ananth, Nandini; Manby, Frederick R.
- The Journal of Chemical Physics, Vol. 133, Issue 8
Climbing the Density Functional Ladder: Nonempirical Meta–Generalized Gradient Approximation Designed for Molecules and Solids
journal, September 2003
- Tao, Jianmin; Perdew, John P.; Staroverov, Viktor N.
- Physical Review Letters, Vol. 91, Issue 14
Analysis of correlation in terms of exact local potentials: Applications to two-electron systems
journal, October 1989
- Buijse, Marten A.; Baerends, Evert Jan; Snijders, Jaap G.
- Physical Review A, Vol. 40, Issue 8
Partition density-functional theory
journal, August 2010
- Elliott, Peter; Burke, Kieron; Cohen, Morrel H.
- Physical Review A, Vol. 82, Issue 2
Two-dimensional fully numerical solutions of molecular Schrödinger equations. I. One-electron molecules: SCHRÖDINGER EQUATIONS. I
journal, January 1983
- Laaksonen, Leif; Pyykkö, Pekka; Sundholm, Dage
- International Journal of Quantum Chemistry, Vol. 23, Issue 1
Density-Functional Theory for Fractional Particle Number: Derivative Discontinuities of the Energy
journal, December 1982
- Perdew, John P.; Parr, Robert G.; Levy, Mel
- Physical Review Letters, Vol. 49, Issue 23
Accurate and simple analytic representation of the electron-gas correlation energy
journal, June 1992
- Perdew, John P.; Wang, Yue
- Physical Review B, Vol. 45, Issue 23, p. 13244-13249
Subsystem density-functional theory: Subsystem density-functional theory
journal, July 2014
- Jacob, Christoph R.; Neugebauer, Johannes
- Wiley Interdisciplinary Reviews: Computational Molecular Science, Vol. 4, Issue 4
Frozen density functional approach for ab initio calculations of solvated molecules
journal, July 1993
- Wesolowski, Tomasz Adam; Warshel, Arieh
- The Journal of Physical Chemistry, Vol. 97, Issue 30
The M06 suite of density functionals for main group thermochemistry, thermochemical kinetics, noncovalent interactions, excited states, and transition elements: two new functionals and systematic testing of four M06-class functionals and 12 other functionals
journal, July 2007
- Zhao, Yan; Truhlar, Donald G.
- Theoretical Chemistry Accounts, Vol. 120, Issue 1-3
Molecular binding energies from partition density functional theory
journal, December 2011
- Nafziger, Jonathan; Wu, Qin; Wasserman, Adam
- The Journal of Chemical Physics, Vol. 135, Issue 23
Dynamics of Charge-Transfer Processes with Time-Dependent Density Functional Theory
journal, February 2013
- Fuks, J. I.; Elliott, P.; Rubio, A.
- The Journal of Physical Chemistry Letters, Vol. 4, Issue 5
Partition density functional theory and its extension to the spin-polarized case
journal, October 2012
- Mosquera, Martín A.; Wasserman, Adam
- Molecular Physics, Vol. 111, Issue 4
Fractional spins and static correlation error in density functional theory
journal, September 2008
- Cohen, Aron J.; Mori-Sánchez, Paula; Yang, Weitao
- The Journal of Chemical Physics, Vol. 129, Issue 12
Elimination of the asymptotic fractional dissociation problem in Kohn-Sham density-functional theory using the ensemble-generalization approach
journal, March 2015
- Kraisler, Eli; Kronik, Leeor
- Physical Review A, Vol. 91, Issue 3
Subsystem density-functional theory as an effective tool for modeling ground and excited states, their dynamics and many-body interactions
journal, April 2015
- Krishtal, Alisa; Sinha, Debalina; Genova, Alessandro
- Journal of Physics: Condensed Matter, Vol. 27, Issue 18
Tuned Range-Separated Hybrids in Density Functional Theory
journal, March 2010
- Baer, Roi; Livshits, Ester; Salzner, Ulrike
- Annual Review of Physical Chemistry, Vol. 61, Issue 1
On Hardness and Electronegativity Equalization in Chemical Reactivity Theory
journal, April 2006
- Cohen, Morrel H.; Wasserman, Adam
- Journal of Statistical Physics, Vol. 125, Issue 5-6
NWChem: A comprehensive and scalable open-source solution for large scale molecular simulations
journal, September 2010
- Valiev, M.; Bylaska, E. J.; Govind, N.
- Computer Physics Communications, Vol. 181, Issue 9, p. 1477-1489
Degenerate Ground States and a Fractional Number of Electrons in Density and Reduced Density Matrix Functional Theory
journal, May 2000
- Yang, Weitao; Zhang, Yingkai; Ayers, Paul W.
- Physical Review Letters, Vol. 84, Issue 22
Electron correlation effects on the shape of the Kohn-Sham molecular orbital
journal, April 1997
- Gritsenko, Oleg V.; Baerends, Evert Jan
- Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta), Vol. 96, Issue 1
Density functional theory with an approximate kinetic energy functional applied to study structure and stability of weak van der Waals complexes
journal, April 1998
- Wesołowski, T. A.; Ellinger, Y.; Weber, J.
- The Journal of Chemical Physics, Vol. 108, Issue 15
A New Approach to Reactive Potentials with Fluctuating Charges: Quadratic Valence-Bond Model
journal, April 2004
- Morales, Jorge; Martínez, Todd J.
- The Journal of Physical Chemistry A, Vol. 108, Issue 15
Insights into Current Limitations of Density Functional Theory
journal, August 2008
- Cohen, A. J.; Mori-Sanchez, P.; Yang, W.
- Science, Vol. 321, Issue 5890
Effect of molecular dissociation on the exchange-correlation Kohn-Sham potential
journal, September 1996
- Gritsenko, Oleg V.; Baerends, Evert Jan
- Physical Review A, Vol. 54, Issue 3
Correlation potentials for molecular bond dissociation within the self-consistent random phase approximation
journal, January 2012
- Hellgren, Maria; Rohr, Daniel R.; Gross, E. K. U.
- The Journal of Chemical Physics, Vol. 136, Issue 3
Self-Consistent Equations Including Exchange and Correlation Effects
journal, November 1965
- Kohn, W.; Sham, L. J.
- Physical Review, Vol. 140, Issue 4A, p. A1133-A1138
Potential-functional embedding theory for molecules and materials
journal, November 2011
- Huang, Chen; Carter, Emily A.
- The Journal of Chemical Physics, Vol. 135, Issue 19
Fully Numerical All-Electron Solutions of the Optimized Effective Potential Equation for Diatomic Molecules
journal, June 2009
- Makmal, Adi; Kümmel, Stephan; Kronik, Leeor
- Journal of Chemical Theory and Computation, Vol. 5, Issue 7