Fragment-based treatment of delocalization and static correlation errors in density-functional theory

Nafziger, Jonathan; Wasserman, Adam

doi:10.1063/1.4937771

Title: Fragment-based treatment of delocalization and static correlation errors in density-functional theory

Journal Article · 20 December 2015 · Journal of Chemical Physics

DOI: https://doi.org/10.1063/1.4937771 · OSTI ID:1234054

Nafziger, Jonathan ^[1]; Wasserman, Adam ^[2]

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

Not Available

View Accepted Manuscript (Publisher)

Cite

Export

Save

Sponsoring Organization:: USDOE

Grant/Contract Number:: SC0005031; SC0005031

OSTI ID:: 1234054

Journal Information:: Journal of Chemical Physics, Journal Name: Journal of Chemical Physics Journal Issue: 23 Vol. 143; ISSN 0021-9606

Publisher:: American Institute of PhysicsCopyright Statement

Country of Publication:: United States

Language:: English

References (47)

Two-dimensional fully numerical solutions of molecular Schrödinger equations. I. One-electron molecules: SCHRÖDINGER EQUATIONS. I Laaksonen, Leif; Pyykkö, Pekka; Sundholm, Dage International Journal of Quantum Chemistry, Vol. 23, Issue 1 https://doi.org/10.1002/qua.560230126	journal	January 1983
Subsystem density-functional theory: Subsystem density-functional theory Jacob, Christoph R.; Neugebauer, Johannes Wiley Interdisciplinary Reviews: Computational Molecular Science, Vol. 4, Issue 4 https://doi.org/10.1002/wcms.1175	journal	July 2014
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 Zhao, Yan; Truhlar, Donald G. Theoretical Chemistry Accounts, Vol. 120, Issue 1-3 https://doi.org/10.1007/s00214-007-0310-x	journal	July 2007
Electron correlation effects on the shape of the Kohn-Sham molecular orbital Gritsenko, Oleg V.; Baerends, Evert Jan Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta), Vol. 96, Issue 1 https://doi.org/10.1007/s002140050202	journal	April 1997
On Hardness and Electronegativity Equalization in Chemical Reactivity Theory Cohen, Morrel H.; Wasserman, Adam Journal of Statistical Physics, Vol. 125, Issue 5-6 https://doi.org/10.1007/s10955-006-9031-0	journal	April 2006
A numerical Hartree-Fock program for diatomic molecules Kobus, Jacek; Laaksonen, Leif; Sundholm, Dage Computer Physics Communications, Vol. 98, Issue 3 https://doi.org/10.1016/0010-4655(96)00098-7	journal	November 1996
NWChem: A comprehensive and scalable open-source solution for large scale molecular simulations Valiev, M.; Bylaska, E. J.; Govind, N. Computer Physics Communications, Vol. 181, Issue 9, p. 1477-1489 https://doi.org/10.1016/j.cpc.2010.04.018	journal	September 2010
Libxc: A library of exchange and correlation functionals for density functional theory Marques, Miguel A. L.; Oliveira, Micael J. T.; Burnus, Tobias Computer Physics Communications, Vol. 183, Issue 10 https://doi.org/10.1016/j.cpc.2012.05.007	journal	October 2012
Electronic Structure Martin, Richard M. https://doi.org/10.1017/CBO9780511805769	book	January 2004
Note on Exchange Phenomena in the Thomas Atom Dirac, P. A. M. Mathematical Proceedings of the Cambridge Philosophical Society, Vol. 26, Issue 3 https://doi.org/10.1017/S0305004100016108	journal	July 1930
Fully Numerical All-Electron Solutions of the Optimized Effective Potential Equation for Diatomic Molecules Makmal, Adi; Kümmel, Stephan; Kronik, Leeor Journal of Chemical Theory and Computation, Vol. 5, Issue 7 https://doi.org/10.1021/ct800485v	journal	June 2009
Revisiting Molecular Dissociation in Density Functional Theory: A Simple Model Tempel, David G.; Martínez, Todd J.; Maitra, Neepa T. Journal of Chemical Theory and Computation, Vol. 5, Issue 4 https://doi.org/10.1021/ct800535c	journal	March 2009
Frozen density functional approach for ab initio calculations of solvated molecules Wesolowski, Tomasz Adam; Warshel, Arieh The Journal of Physical Chemistry, Vol. 97, Issue 30 https://doi.org/10.1021/j100132a040	journal	July 1993
A New Approach to Reactive Potentials with Fluctuating Charges: Quadratic Valence-Bond Model Morales, Jorge; Martínez, Todd J. The Journal of Physical Chemistry A, Vol. 108, Issue 15 https://doi.org/10.1021/jp0369342	journal	April 2004
On the Foundations of Chemical Reactivity Theory Cohen, Morrel H.; Wasserman, Adam The Journal of Physical Chemistry A, Vol. 111, Issue 11 https://doi.org/10.1021/jp066449h	journal	March 2007
Density-Based Partitioning Methods for Ground-State Molecular Calculations Nafziger, Jonathan; Wasserman, Adam The Journal of Physical Chemistry A, Vol. 118, Issue 36 https://doi.org/10.1021/jp504058s	journal	July 2014
Dynamics of Charge-Transfer Processes with Time-Dependent Density Functional Theory Fuks, J. I.; Elliott, P.; Rubio, A. The Journal of Physical Chemistry Letters, Vol. 4, Issue 5 https://doi.org/10.1021/jz302099f	journal	February 2013
Fractional spins and static correlation error in density functional theory Cohen, Aron J.; Mori-Sánchez, Paula; Yang, Weitao The Journal of Chemical Physics, Vol. 129, Issue 12 https://doi.org/10.1063/1.2987202	journal	September 2008
Exact Kohn–Sham potential of strongly correlated finite systems Helbig, N.; Tokatly, I. V.; Rubio, A. The Journal of Chemical Physics, Vol. 131, Issue 22 https://doi.org/10.1063/1.3271392	journal	December 2009
Exact nonadditive kinetic potentials for embedded density functional theory Goodpaster, Jason D.; Ananth, Nandini; Manby, Frederick R. The Journal of Chemical Physics, Vol. 133, Issue 8 https://doi.org/10.1063/1.3474575	journal	August 2010
Potential-functional embedding theory for molecules and materials Huang, Chen; Carter, Emily A. The Journal of Chemical Physics, Vol. 135, Issue 19 https://doi.org/10.1063/1.3659293	journal	November 2011
Molecular binding energies from partition density functional theory Nafziger, Jonathan; Wu, Qin; Wasserman, Adam The Journal of Chemical Physics, Vol. 135, Issue 23 https://doi.org/10.1063/1.3667198	journal	December 2011
Correlation potentials for molecular bond dissociation within the self-consistent random phase approximation Hellgren, Maria; Rohr, Daniel R.; Gross, E. K. U. The Journal of Chemical Physics, Vol. 136, Issue 3 https://doi.org/10.1063/1.3676174	journal	January 2012
Numerical Hartree–Fock–Slater calculations on diatomic molecules Becke, A. D. The Journal of Chemical Physics, Vol. 76, Issue 12 https://doi.org/10.1063/1.442958	journal	June 1982
Density functional theory with an approximate kinetic energy functional applied to study structure and stability of weak van der Waals complexes Wesołowski, T. A.; Ellinger, Y.; Weber, J. The Journal of Chemical Physics, Vol. 108, Issue 15 https://doi.org/10.1063/1.476018	journal	April 1998
Partition density functional theory and its extension to the spin-polarized case Mosquera, Martín A.; Wasserman, Adam Molecular Physics, Vol. 111, Issue 4 https://doi.org/10.1080/00268976.2012.729096	journal	October 2012
Time-dependent density-functional theory in massively parallel computer architectures: the octopus project Andrade, Xavier; Alberdi-Rodriguez, Joseba; Strubbe, David A. Journal of Physics: Condensed Matter, Vol. 24, Issue 23 https://doi.org/10.1088/0953-8984/24/23/233202	journal	May 2012
Subsystem density-functional theory as an effective tool for modeling ground and excited states, their dynamics and many-body interactions Krishtal, Alisa; Sinha, Debalina; Genova, Alessandro Journal of Physics: Condensed Matter, Vol. 27, Issue 18 https://doi.org/10.1088/0953-8984/27/18/183202	journal	April 2015
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
Self-Consistent Equations Including Exchange and Correlation Effects Kohn, W.; Sham, L. J. Physical Review, Vol. 140, Issue 4A, p. A1133-A1138 https://doi.org/10.1103/PhysRev.140.A1133	journal	November 1965
Analysis of correlation in terms of exact local potentials: Applications to two-electron systems Buijse, Marten A.; Baerends, Evert Jan; Snijders, Jaap G. Physical Review A, Vol. 40, Issue 8 https://doi.org/10.1103/PhysRevA.40.4190	journal	October 1989
Exchange-correlation potential with correct asymptotic behavior van Leeuwen, R.; Baerends, E. J. Physical Review A, Vol. 49, Issue 4 https://doi.org/10.1103/PhysRevA.49.2421	journal	April 1994
Molecular Kohn-Sham exchange-correlation potential from the correlated ab initio electron density Gritsenko, Oleg V.; van Leeuwen, Robert; Baerends, Evert Jan Physical Review A, Vol. 52, Issue 3 https://doi.org/10.1103/PhysRevA.52.1870	journal	September 1995
Effect of molecular dissociation on the exchange-correlation Kohn-Sham potential Gritsenko, Oleg V.; Baerends, Evert Jan Physical Review A, Vol. 54, Issue 3 https://doi.org/10.1103/PhysRevA.54.1957	journal	September 1996
Partition density-functional theory Elliott, Peter; Burke, Kieron; Cohen, Morrel H. Physical Review A, Vol. 82, Issue 2 https://doi.org/10.1103/PhysRevA.82.024501	journal	August 2010
Elimination of the asymptotic fractional dissociation problem in Kohn-Sham density-functional theory using the ensemble-generalization approach Kraisler, Eli; Kronik, Leeor Physical Review A, Vol. 91, Issue 3 https://doi.org/10.1103/PhysRevA.91.032504	journal	March 2015
Self-consistently determined properties of solids without band-structure calculations Cortona, Pietro Physical Review B, Vol. 44, Issue 16 https://doi.org/10.1103/PhysRevB.44.8454	journal	October 1991
Accurate and simple analytic representation of the electron-gas correlation energy Perdew, John P.; Wang, Yue Physical Review B, Vol. 45, Issue 23, p. 13244-13249 https://doi.org/10.1103/PhysRevB.45.13244	journal	June 1992
Localization and Delocalization Errors in Density Functional Theory and Implications for Band-Gap Prediction Mori-Sánchez, Paula; Cohen, Aron J.; Yang, Weitao Physical Review Letters, Vol. 100, Issue 14 https://doi.org/10.1103/PhysRevLett.100.146401	journal	April 2008
Discontinuous Nature of the Exchange-Correlation Functional in Strongly Correlated Systems Mori-Sánchez, Paula; Cohen, Aron J.; Yang, Weitao Physical Review Letters, Vol. 102, Issue 6 https://doi.org/10.1103/PhysRevLett.102.066403	journal	February 2009
Universal Dynamical Steps in the Exact Time-Dependent Exchange-Correlation Potential Elliott, P.; Fuks, J. I.; Rubio, A. Physical Review Letters, Vol. 109, Issue 26 https://doi.org/10.1103/PhysRevLett.109.266404	journal	December 2012
Density-Functional Theory for Fractional Particle Number: Derivative Discontinuities of the Energy Perdew, John P.; Parr, Robert G.; Levy, Mel Physical Review Letters, Vol. 49, Issue 23 https://doi.org/10.1103/PhysRevLett.49.1691	journal	December 1982
Generalized Gradient Approximation Made Simple Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868 https://doi.org/10.1103/PhysRevLett.77.3865	journal	October 1996
Degenerate Ground States and a Fractional Number of Electrons in Density and Reduced Density Matrix Functional Theory Yang, Weitao; Zhang, Yingkai; Ayers, Paul W. Physical Review Letters, Vol. 84, Issue 22 https://doi.org/10.1103/PhysRevLett.84.5172	journal	May 2000
Climbing the Density Functional Ladder: Nonempirical Meta–Generalized Gradient Approximation Designed for Molecules and Solids Tao, Jianmin; Perdew, John P.; Staroverov, Viktor N. Physical Review Letters, Vol. 91, Issue 14 https://doi.org/10.1103/PhysRevLett.91.146401	journal	September 2003
Insights into Current Limitations of Density Functional Theory Cohen, A. J.; Mori-Sanchez, P.; Yang, W. Science, Vol. 321, Issue 5890 https://doi.org/10.1126/science.1158722	journal	August 2008
Tuned Range-Separated Hybrids in Density Functional Theory Baer, Roi; Livshits, Ester; Salzner, Ulrike Annual Review of Physical Chemistry, Vol. 61, Issue 1 https://doi.org/10.1146/annurev.physchem.012809.103321	journal	March 2010

Similar Records

Unmasking Static Correlation Error in Hybrid Kohn–Sham Density Functional Theory

Journal Article · 2020 · Journal of Chemical Theory and Computation · OSTI ID:1712685

Zhang, Dayou; Truhlar, Donald G.

Delocalization Errors in Density Functional Theory Are Essentially Quadratic in Fractional Occupation Number

Journal Article · 2018 · Journal of Physical Chemistry Letters · OSTI ID:1814748

Hait, Diptarka; Head-Gordon, Martin

Putting error bars on density functional theory

Journal Article · 2024 · Scientific Reports · OSTI ID:2438611

Yuk, Simuck F.; Sargin, Irmak; Meyer, Noah; +3 more

Title: Fragment-based treatment of delocalization and static correlation errors in density-functional theory

Citation Formats

References (47)

Similar Records

Related Subjects