Complex Orbitals, Multiple Local Minima, and Symmetry Breaking in Perdew–Zunger Self-Interaction Corrected Density Functional Theory Calculations
Abstract
Implentation of seminumerical stability analysis for calculations using the Perdew-Zunger self-interaction correction is described. It is shown that real-valued solutions of the Perdew-Zunger equations for gas phase atoms are unstable with respect to imaginary orbital rotations, confirming that a proper implementation of the correction requires complex-valued orbitals. The orbital density dependence of the self-interaction corrected functional is found to lead to multiple local minima in the case of the acrylic acid, H6, and benzene molecules. Finally, in the case of benzene, symmetry breaking that results in incorrect ground state geometry is found to occur, erroneously leading to alternating bond lengths in the molecule.
- Authors:
-
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). Chemical Sciences Division
- Univ. of California, Berkeley, CA (United States). Dept. of Chemistry; Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). Chemical Sciences Division
- Univ. of Iceland, Reykjavík (Iceland); Aalto Univ., Espoo (Finland). Dept. of Applied Physics
- Publication Date:
- Research Org.:
- Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- OSTI Identifier:
- 1478340
- Grant/Contract Number:
- AC02-05CH11231
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Journal of Chemical Theory and Computation
- Additional Journal Information:
- Journal Volume: 12; Journal Issue: 7; Journal ID: ISSN 1549-9618
- Publisher:
- American Chemical Society
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
Citation Formats
Lehtola, Susi, Head-Gordon, Martin, and Jónsson, Hannes. Complex Orbitals, Multiple Local Minima, and Symmetry Breaking in Perdew–Zunger Self-Interaction Corrected Density Functional Theory Calculations. United States: N. p., 2016.
Web. doi:10.1021/acs.jctc.6b00347.
Lehtola, Susi, Head-Gordon, Martin, & Jónsson, Hannes. Complex Orbitals, Multiple Local Minima, and Symmetry Breaking in Perdew–Zunger Self-Interaction Corrected Density Functional Theory Calculations. United States. https://doi.org/10.1021/acs.jctc.6b00347
Lehtola, Susi, Head-Gordon, Martin, and Jónsson, Hannes. Tue .
"Complex Orbitals, Multiple Local Minima, and Symmetry Breaking in Perdew–Zunger Self-Interaction Corrected Density Functional Theory Calculations". United States. https://doi.org/10.1021/acs.jctc.6b00347. https://www.osti.gov/servlets/purl/1478340.
@article{osti_1478340,
title = {Complex Orbitals, Multiple Local Minima, and Symmetry Breaking in Perdew–Zunger Self-Interaction Corrected Density Functional Theory Calculations},
author = {Lehtola, Susi and Head-Gordon, Martin and Jónsson, Hannes},
abstractNote = {Implentation of seminumerical stability analysis for calculations using the Perdew-Zunger self-interaction correction is described. It is shown that real-valued solutions of the Perdew-Zunger equations for gas phase atoms are unstable with respect to imaginary orbital rotations, confirming that a proper implementation of the correction requires complex-valued orbitals. The orbital density dependence of the self-interaction corrected functional is found to lead to multiple local minima in the case of the acrylic acid, H6, and benzene molecules. Finally, in the case of benzene, symmetry breaking that results in incorrect ground state geometry is found to occur, erroneously leading to alternating bond lengths in the molecule.},
doi = {10.1021/acs.jctc.6b00347},
journal = {Journal of Chemical Theory and Computation},
number = 7,
volume = 12,
place = {United States},
year = {Tue Jun 14 00:00:00 EDT 2016},
month = {Tue Jun 14 00:00:00 EDT 2016}
}
Web of Science
Works referenced in this record:
Spurious fractional charge on dissociated atoms: Pervasive and resilient self-interaction error of common density functionals
journal, November 2006
- Ruzsinszky, Adrienn; Perdew, John P.; Csonka, Gábor I.
- The Journal of Chemical Physics, Vol. 125, Issue 19
Density functionals that are one- and two- are not always many-electron self-interaction-free, as shown for H2+, He2+, LiH+, and Ne2+
journal, March 2007
- Ruzsinszky, Adrienn; Perdew, John P.; Csonka, Gábor I.
- The Journal of Chemical Physics, Vol. 126, Issue 10
Many-electron self-interaction error in approximate density functionals
journal, November 2006
- Mori-Sánchez, Paula; Cohen, Aron J.; Yang, Weitao
- The Journal of Chemical Physics, Vol. 125, Issue 20
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
Effect of the Perdew–Zunger self-interaction correction on the thermochemical performance of approximate density functionals
journal, January 2004
- Vydrov, Oleg A.; Scuseria, Gustavo E.
- The Journal of Chemical Physics, Vol. 121, Issue 17
Insights into Current Limitations of Density Functional Theory
journal, August 2008
- Cohen, A. J.; Mori-Sanchez, P.; Yang, W.
- Science, Vol. 321, Issue 5890
Challenges for Density Functional Theory
journal, December 2011
- Cohen, Aron J.; Mori-Sánchez, Paula; Yang, Weitao
- Chemical Reviews, Vol. 112, Issue 1
Charge localization in a diamine cation provides a test of energy functionals and self-interaction correction
journal, March 2016
- Cheng, Xinxin; Zhang, Yao; Jónsson, Elvar
- Nature Communications, Vol. 7, Issue 1
Doubly hybrid density functional for accurate descriptions of nonbond interactions, thermochemistry, and thermochemical kinetics
journal, March 2009
- Zhang, Y.; Xu, X.; Goddard, W. A.
- Proceedings of the National Academy of Sciences, Vol. 106, Issue 13
Long-range corrected double-hybrid density functionals
journal, November 2009
- Chai, Jeng-Da; Head-Gordon, Martin
- The Journal of Chemical Physics, Vol. 131, Issue 17
Seeking for reliable double-hybrid density functionals without fitting parameters: The PBE0-2 functional
journal, June 2012
- Chai, Jeng-Da; Mao, Shan-Ping
- Chemical Physics Letters, Vol. 538
Note on an Approximation Treatment for Many-Electron Systems
journal, October 1934
- Møller, Chr.; Plesset, M. S.
- Physical Review, Vol. 46, Issue 7
Quantifying the effects of the self-interaction error in DFT: When do the delocalized states appear?
journal, June 2005
- Lundberg, Marcus; Siegbahn, Per E. M.
- The Journal of Chemical Physics, Vol. 122, Issue 22
Self-interaction error of local density functionals for alkali–halide dissociation
journal, April 2006
- Dutoi, Anthony D.; Head-Gordon, Martin
- Chemical Physics Letters, Vol. 422, Issue 1-3
Simulation of surface processes
journal, January 2011
- Jonsson, H.
- Proceedings of the National Academy of Sciences, Vol. 108, Issue 3
Solar hydrogen production with semiconductor metal oxides: new directions in experiment and theory
journal, January 2012
- Valdés, Álvaro; Brillet, Jeremie; Grätzel, Michael
- Phys. Chem. Chem. Phys., Vol. 14, Issue 1
Calculations of Al dopant in α -quartz using a variational implementation of the Perdew–Zunger self-interaction correction
journal, August 2015
- Gudmundsdóttir, Hildur; Jónsson, Elvar Ö; Jónsson, Hannes
- New Journal of Physics, Vol. 17, Issue 8
Self-interaction corrections in density functional theory
journal, May 2014
- Tsuneda, Takao; Hirao, Kimihiko
- The Journal of Chemical Physics, Vol. 140, Issue 18
Paradox of Self-Interaction Correction
book, September 2015
- Perdew, John P.; Ruzsinszky, Adrienn; Sun, Jianwei
- Advances In Atomic, Molecular, and Optical Physics
Self-interaction correction to the local density Hartree-Fock atomic calculations of excited and ground states
journal, June 1983
- Harrison, J. G.; Heaton, R. A.; Lin, C. C.
- Journal of Physics B: Atomic and Molecular Physics, Vol. 16, Issue 12
An improved self‐interaction‐corrected local spin density functional for atoms
journal, April 1983
- Harrison, Joseph G.
- The Journal of Chemical Physics, Vol. 78, Issue 7
Density functional calculations for atoms in the first transition series
journal, September 1983
- Harrison, Joseph G.
- The Journal of Chemical Physics, Vol. 79, Issue 5
The self-interaction-corrected local spin density approximation. a case of too much correlation
journal, April 1983
- Harrison, Joseph G.
- Chemical Physics Letters, Vol. 96, Issue 2
Density functional theory of bound states of positrons in negative ions
journal, February 1986
- Harrison, Joseph G.
- The Journal of Chemical Physics, Vol. 84, Issue 3
Electron affinities in the self‐interaction‐corrected local spin density approximation
journal, March 1987
- Harrison, J. G.
- The Journal of Chemical Physics, Vol. 86, Issue 5
Screened-exchange functional for the uniform-density electron gas
journal, January 1987
- Harrison, Joseph G.
- Physical Review B, Vol. 35, Issue 3
Self-interaction correction for energy band calculations: Application to LiCl
journal, March 1982
- Heaton, Richard A.; Harrison, Joseph G.; Lin, Chun C.
- Solid State Communications, Vol. 41, Issue 11
Self-interaction-correction theory for density functional calculations of electronic energy bands for the lithium chloride crystal
journal, April 1984
- Heaton, R. A.; Lin, C. C.
- Journal of Physics C: Solid State Physics, Vol. 17, Issue 11
Density-functional theory with self-interaction correction of the electronic energy structure of impurity atoms in insulator crystals
journal, January 1985
- Heaton, Richard A.; Harrison, Joseph G.; Lin, Chun C.
- Physical Review B, Vol. 31, Issue 2
A new density functional for fractionally occupied orbital systems with application to ionization and transition energies
journal, January 1987
- Heaton, Richard A.; Pederson, Mark R.; Lin, Chun C.
- The Journal of Chemical Physics, Vol. 86, Issue 1
Local‐density Hartree–Fock theory of electronic states of molecules with self‐interaction correction
journal, March 1984
- Pederson, Mark R.; Heaton, Richard A.; Lin, Chun C.
- The Journal of Chemical Physics, Vol. 80, Issue 5
Density‐functional theory with self‐interaction correction: Application to the lithium molecule a)
journal, March 1985
- Pederson, Mark R.; Heaton, Richard A.; Lin, Chun C.
- The Journal of Chemical Physics, Vol. 82, Issue 6
All-electron self-consistent variational method for Wannier-type functions: Applications to the silicon crystal
journal, February 1987
- Pederson, Mark R.; Lin, Chun C.
- Physical Review B, Vol. 35, Issue 5
Localized and canonical atomic orbitals in self‐interaction corrected local density functional approximation
journal, February 1988
- Pederson, Mark R.; Lin, Chun C.
- The Journal of Chemical Physics, Vol. 88, Issue 3
Improved theoretical methods for studies of defects in insulators: Application to the F center in LiF
journal, June 1988
- Pederson, Mark R.; Klein, Barry M.
- Physical Review B, Vol. 37, Issue 17
Ionization potentials and electron affinities in the Perdew–Zunger self-interaction corrected density-functional theory
journal, May 2005
- Vydrov, Oleg A.; Scuseria, Gustavo E.
- The Journal of Chemical Physics, Vol. 122, Issue 18
A simple method to selectively scale down the self-interaction correction
journal, May 2006
- Vydrov, Oleg A.; Scuseria, Gustavo E.
- The Journal of Chemical Physics, Vol. 124, Issue 19
Scaling down the Perdew-Zunger self-interaction correction in many-electron regions
journal, March 2006
- Vydrov, Oleg A.; Scuseria, Gustavo E.; Perdew, John P.
- The Journal of Chemical Physics, Vol. 124, Issue 9
Curing difficult cases in magnetic properties prediction with self-interaction corrected density functional theory
journal, July 2001
- Patchkovskii, S.; Autschbach, J.; Ziegler, T.
- The Journal of Chemical Physics, Vol. 115, Issue 1
Phosphorus NMR Chemical Shifts with Self-Interaction Free, Gradient-Corrected DFT
journal, February 2002
- Patchkovskii, Serguei; Ziegler, Tom
- The Journal of Physical Chemistry A, Vol. 106, Issue 6
Improving “difficult” reaction barriers with self-interaction corrected density functional theory
journal, May 2002
- Patchkovskii, Serguei; Ziegler, Tom
- The Journal of Chemical Physics, Vol. 116, Issue 18
The optimized effective potential and the self-interaction correction in density functional theory: Application to molecules
journal, May 2000
- Garza, Jorge; Nichols, Jeffrey A.; Dixon, David A.
- The Journal of Chemical Physics, Vol. 112, Issue 18
Orbital energy analysis with respect to LDA and self-interaction corrected exchange-only potentials
journal, January 2001
- Garza, Jorge; Vargas, Rubicelia; Nichols, Jeffrey A.
- The Journal of Chemical Physics, Vol. 114, Issue 2
The impact of the self-interaction error on the density functional theory description of dissociating radical cations: Ionic and covalent dissociation limits
journal, January 2004
- Gräfenstein, Jürgen; Kraka, Elfi; Cremer, Dieter
- The Journal of Chemical Physics, Vol. 120, Issue 2
Effect of the self-interaction error for three-electron bonds: On the development of new exchange-correlation functionals
journal, January 2004
- Gräfenstein, Jürgen; Kraka, Elfi; Cremer, Dieter
- Phys. Chem. Chem. Phys., Vol. 6, Issue 6
The effect of the Perdew-Zunger self-interaction correction to density functionals on the energetics of small molecules
journal, September 2012
- Klüpfel, Simon; Klüpfel, Peter; Jónsson, Hannes
- The Journal of Chemical Physics, Vol. 137, Issue 12
Variational, Self-Consistent Implementation of the Perdew–Zunger Self-Interaction Correction with Complex Optimal Orbitals
journal, November 2014
- Lehtola, Susi; Jónsson, Hannes
- Journal of Chemical Theory and Computation, Vol. 10, Issue 12
Correction to Variational, Self-Consistent Implementation of the Perdew–Zunger Self-Interaction Correction with Complex Optimal Orbitals
journal, January 2015
- Lehtola, Susi; Jónsson, Hannes
- Journal of Chemical Theory and Computation, Vol. 11, Issue 2
Correction to Variational, Self-Consistent Implementation of the Perdew–Zunger Self-Interaction Correction with Complex Optimal Orbitals
journal, September 2015
- Lehtola, Susi; Jónsson, Hannes
- Journal of Chemical Theory and Computation, Vol. 11, Issue 10
Self-interaction corrected density functional calculations of molecular Rydberg states
journal, November 2013
- Gudmundsdóttir, Hildur; Zhang, Yao; Weber, Peter M.
- The Journal of Chemical Physics, Vol. 139, Issue 19
Self-interaction corrected density functional calculations of Rydberg states of molecular clusters: N,N-dimethylisopropylamine
journal, December 2014
- Gudmundsdóttir, Hildur; Zhang, Yao; Weber, Peter M.
- The Journal of Chemical Physics, Vol. 141, Issue 23
Ultrafast structural dynamics in Rydberg excited N,N,N′,N′-tetramethylethylenediamine: conformation dependent electron lone pair interaction and charge delocalization
journal, January 2014
- Cheng, Xinxin; Zhang, Yao; Deb, Sanghamitra
- Chem. Sci., Vol. 5, Issue 11
Bemerkung zur Elektronentheorie des Ferromagnetismus und der elektrischen Leitf�higkeit
journal, July 1929
- Bloch, F.
- Zeitschrift f�r Physik, Vol. 57, Issue 7-8
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
Accurate and simple density functional for the electronic exchange energy: Generalized gradient approximation
journal, June 1986
- Perdew, John P.; Yue, Wang
- Physical Review B, Vol. 33, Issue 12
Self-interaction-free exchange-correlation functional for thermochemistry and kinetics
journal, March 2006
- Mori-Sánchez, Paula; Cohen, Aron J.; Yang, Weitao
- The Journal of Chemical Physics, Vol. 124, Issue 9
Kohn—Sham density-functional theory within a finite basis set
journal, November 1992
- Pople, John A.; Gill, Peter M. W.; Johnson, Benny G.
- Chemical Physics Letters, Vol. 199, Issue 6
ERKALE-A flexible program package for X-ray properties of atoms and molecules
journal, April 2012
- Lehtola, Jussi; Hakala, Mikko; Sakko, Arto
- Journal of Computational Chemistry, Vol. 33, Issue 18
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
Conjugate gradient algorithm for optimization under unitary matrix constraint
journal, September 2009
- Abrudan, Traian; Eriksson, Jan; Koivunen, Visa
- Signal Processing, Vol. 89, Issue 9
A fast intrinsic localization procedure applicable for a b i n i t i o and semiempirical linear combination of atomic orbital wave functions
journal, May 1989
- Pipek, János; Mezey, Paul G.
- The Journal of Chemical Physics, Vol. 90, Issue 9
Pipek–Mezey Orbital Localization Using Various Partial Charge Estimates
journal, January 2014
- Lehtola, Susi; Jónsson, Hannes
- Journal of Chemical Theory and Computation, Vol. 10, Issue 2
Density Localization of Atomic and Molecular Orbitals. I
journal, May 1972
- von Niessen, W.
- The Journal of Chemical Physics, Vol. 56, Issue 9
Canonical Configurational Interaction Procedure
journal, April 1960
- Foster, J. M.; Boys, S. F.
- Reviews of Modern Physics, Vol. 32, Issue 2
Orbital localization using fourth central moment minimization
journal, December 2012
- Høyvik, Ida-Marie; Jansik, Branislav; Jørgensen, Poul
- The Journal of Chemical Physics, Vol. 137, Issue 22
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
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
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
Meta-generalized gradient approximation: Explanation of a realistic nonempirical density functional
journal, April 2004
- Perdew, John P.; Tao, Jianmin; Staroverov, Viktor N.
- The Journal of Chemical Physics, Vol. 120, Issue 15
Ab Initio Calculation of Vibrational Absorption and Circular Dichroism Spectra Using Density Functional Force Fields
journal, November 1994
- Stephens, P. J.; Devlin, F. J.; Chabalowski, C. F.
- The Journal of Physical Chemistry, Vol. 98, Issue 45, p. 11623-11627
Systematic optimization of long-range corrected hybrid density functionals
journal, February 2008
- Chai, Jeng-Da; Head-Gordon, Martin
- The Journal of Chemical Physics, Vol. 128, Issue 8
On the Correlation Problem in Atomic and Molecular Systems. Calculation of Wavefunction Components in Ursell‐Type Expansion Using Quantum‐Field Theoretical Methods
journal, December 1966
- Čížek, Jiří
- The Journal of Chemical Physics, Vol. 45, Issue 11
A full coupled‐cluster singles and doubles model: The inclusion of disconnected triples
journal, February 1982
- Purvis, George D.; Bartlett, Rodney J.
- The Journal of Chemical Physics, Vol. 76, Issue 4
Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen
journal, January 1989
- Dunning, Thom H.
- The Journal of Chemical Physics, Vol. 90, Issue 2
Integral approximations for LCAO-SCF calculations
journal, October 1993
- Vahtras, O.; Almlöf, J.; Feyereisen, M. W.
- Chemical Physics Letters, Vol. 213, Issue 5-6
Simplifications in the generation and transformation of two-electron integrals in molecular calculations
journal, October 1977
- Beebe, Nelson H. F.; Linderberg, Jan
- International Journal of Quantum Chemistry, Vol. 12, Issue 4
Reduced scaling in electronic structure calculations using Cholesky decompositions
journal, June 2003
- Koch, Henrik; Sánchez de Merás, Alfredo; Pedersen, Thomas Bondo
- The Journal of Chemical Physics, Vol. 118, Issue 21
A multicenter numerical integration scheme for polyatomic molecules
journal, February 1988
- Becke, A. D.
- The Journal of Chemical Physics, Vol. 88, Issue 4
Development and assessment of new exchange-correlation functionals
journal, October 1998
- Hamprecht, Fred A.; Cohen, Aron J.; Tozer, David J.
- The Journal of Chemical Physics, Vol. 109, Issue 15
Density-functional thermochemistry. V. Systematic optimization of exchange-correlation functionals
journal, November 1997
- Becke, Axel D.
- The Journal of Chemical Physics, Vol. 107, Issue 20
Assessment of a long-range corrected hybrid functional
journal, December 2006
- Vydrov, Oleg A.; Scuseria, Gustavo E.
- The Journal of Chemical Physics, Vol. 125, Issue 23
A long-range-corrected density functional that performs well for both ground-state properties and time-dependent density functional theory excitation energies, including charge-transfer excited states
journal, February 2009
- Rohrdanz, Mary A.; Martins, Katie M.; Herbert, John M.
- The Journal of Chemical Physics, Vol. 130, Issue 5
Towards an Optimal Gradient-dependent Energy Functional of the PZ-SIC Form
journal, January 2015
- Jónsson, Elvar Örn; Lehtola, Susi; Jónsson, Hannes
- Procedia Computer Science, Vol. 51
The imperfect pairing approximation
journal, February 2000
- Van Voorhis, Troy; Head-Gordon, Martin
- Chemical Physics Letters, Vol. 317, Issue 6
Unrestricted Perfect Pairing: The Simplest Wave-Function-Based Model Chemistry beyond Mean Field
journal, October 2005
- Beran, Gregory J. O.; Austin, Brian; Sodt, Alex
- The Journal of Physical Chemistry A, Vol. 109, Issue 40
The localizability of valence space electron–electron correlations in pair-based coupled cluster models
journal, April 2006
- Beran, Gregory J. O.; Head-Gordon, Martin
- Molecular Physics, Vol. 104, Issue 8
Symmetry breaking in benzene and larger aromatic molecules within generalized valence bond coupled cluster methods
journal, January 2008
- Lawler, Keith V.; Beran, Gregory J. O.; Head-Gordon, Martin
- The Journal of Chemical Physics, Vol. 128, Issue 2
Penalty functions for combining coupled-cluster and perturbation amplitudes in local correlation methods with optimized orbitals
journal, October 2008
- Lawler, Keith V.; Parkhill, John A.; Head-Gordon, Martin
- Molecular Physics, Vol. 106, Issue 19
A tractable and accurate electronic structure method for static correlations: The perfect hextuples model
journal, July 2010
- Parkhill, John A.; Head-Gordon, Martin
- The Journal of Chemical Physics, Vol. 133, Issue 2
Benchmark Theoretical Study of the π–π Binding Energy in the Benzene Dimer
journal, May 2014
- Miliordos, Evangelos; Aprà, Edoardo; Xantheas, Sotiris S.
- The Journal of Physical Chemistry A, Vol. 118, Issue 35
Accurate spin-dependent electron liquid correlation energies for local spin density calculations: a critical analysis
journal, August 1980
- Vosko, S. H.; Wilk, L.; Nusair, M.
- Canadian Journal of Physics, Vol. 58, Issue 8
A density functional study of the simplest hydrogen abstraction reaction. Effect of self-interaction correction
journal, April 1994
- Johnson, Benny G.; Gonzales, Carlos A.; Gill, Peter M. W.
- Chemical Physics Letters, Vol. 221, Issue 1-2
Communication: Self-interaction correction with unitary invariance in density functional theory
journal, March 2014
- Pederson, Mark R.; Ruzsinszky, Adrienn; Perdew, John P.
- The Journal of Chemical Physics, Vol. 140, Issue 12
Fermi orbital derivatives in self-interaction corrected density functional theory: Applications to closed shell atoms
journal, February 2015
- Pederson, Mark R.
- The Journal of Chemical Physics, Vol. 142, Issue 6
Self-Interaction Corrections Within the Fermi-Orbital-Based Formalism
book, July 2015
- Pederson, Mark R.; Baruah, Tunna
- Advances In Atomic, Molecular, and Optical Physics
Fermi orbital self-interaction corrected electronic structure of molecules beyond local density approximation
journal, December 2015
- Hahn, T.; Liebing, S.; Kortus, J.
- The Journal of Chemical Physics, Vol. 143, Issue 22
Koopmans’ condition for density-functional theory
journal, September 2010
- Dabo, Ismaila; Ferretti, Andrea; Poilvert, Nicolas
- Physical Review B, Vol. 82, Issue 11
Donor and acceptor levels of organic photovoltaic compounds from first principles
journal, January 2013
- Dabo, Ismaila; Ferretti, Andrea; Park, Cheol-Hwan
- Phys. Chem. Chem. Phys., Vol. 15, Issue 2
First-Principles Photoemission Spectroscopy and Orbital Tomography in Molecules from Koopmans-Compliant Functionals
journal, April 2015
- Nguyen, Ngoc Linh; Borghi, Giovanni; Ferretti, Andrea
- Physical Review Letters, Vol. 114, Issue 16
The iterative calculation of a few of the lowest eigenvalues and corresponding eigenvectors of large real-symmetric matrices
journal, January 1975
- Davidson, Ernest R.
- Journal of Computational Physics, Vol. 17, Issue 1
Wavefunction stability analysis without analytical electronic Hessians: application to orbital-optimised second-order Møller–Plesset theory and VV10-containing density functionals
journal, March 2015
- Sharada, Shaama Mallikarjun; Stück, David; Sundstrom, Eric J.
- Molecular Physics, Vol. 113, Issue 13-14
Works referencing / citing this record:
Interpretation and Automatic Generation of Fermi‐Orbital Descriptors
journal, September 2019
- Schwalbe, Sebastian; Trepte, Kai; Fiedler, Lenz
- Journal of Computational Chemistry, Vol. 40, Issue 32
The diamine cation is not a chemical example where density functional theory fails
journal, November 2018
- Ali, Zulfikhar A.; Aquino, Fredy W.; Wong, Bryan M.
- Nature Communications, Vol. 9, Issue 1
Stretched or noded orbital densities and self-interaction correction in density functional theory
journal, May 2019
- Shahi, Chandra; Bhattarai, Puskar; Wagle, Kamal
- The Journal of Chemical Physics, Vol. 150, Issue 17
An Overview of Self-Consistent Field Calculations Within Finite Basis Sets
journal, March 2020
- Lehtola, Susi; Blockhuys, Frank; Van Alsenoy, Christian
- Molecules, Vol. 25, Issue 5
A step in the direction of resolving the paradox of Perdew-Zunger self-interaction correction
journal, December 2019
- Zope, Rajendra R.; Yamamoto, Yoh; Diaz, Carlos M.
- The Journal of Chemical Physics, Vol. 151, Issue 21
Fully numerical Hartree‐Fock and density functional calculations. II. Diatomic molecules
journal, April 2019
- Lehtola, Susi
- International Journal of Quantum Chemistry, Vol. 119, Issue 19
Fermi-Löwdin orbital self-interaction corrected density functional theory: Ionization potentials and enthalpies of formation: Fermi-Löwdin Orbital Self-interaction Corrected Density Functional Theory: Ionization Potentials and Enthalpies of Formation
journal, October 2018
- Schwalbe, Sebastian; Hahn, Torsten; Liebing, Simon
- Journal of Computational Chemistry, Vol. 39, Issue 29
Fully numerical Hartree‐Fock and density functional calculations. I. Atoms
journal, April 2019
- Lehtola, Susi
- International Journal of Quantum Chemistry, Vol. 119, Issue 19
Analytic atomic gradients in the fermi-löwdin orbital self-interaction correction: Analytic Atomic Gradients in the Fermi-Löwdin Orbital Self-Interaction Correction
journal, December 2018
- Trepte, Kai; Schwalbe, Sebastian; Hahn, Torsten
- Journal of Computational Chemistry, Vol. 40, Issue 6
Fully numerical Hartree-Fock and density functional calculations. I. Atoms
text, January 2018
- Lehtola, Susi
- arXiv
Fully numerical Hartree-Fock and density functional calculations. II. Diatomic molecules
text, January 2018
- Lehtola, Susi
- arXiv
The Diamine Cation Is Not a Chemical Example Where Density Functional Theory Fails
text, January 2018
- Ali, Zulfikhar A.; Aquino, Fredy W.; Wong, Bryan M.
- arXiv
An overview of self-consistent field calculations within finite basis sets
text, January 2019
- Lehtola, Susi; Blockhuys, Frank; Van Alsenoy, Christian
- arXiv