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Challenges for Density Functional Theory

Chemical reviews, 2012-01, Vol.112 (1), p.289-320

2012

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Insights into Current Limitations of Density Functional Theory

Science (American Association for the Advancement of Science), 2008-08, Vol.321 (5890), p.792-794

2008

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Revealing Noncovalent Interactions

Journal of the American Chemical Society, 2010-05, Vol.132 (18), p.6498-6506

2010

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Fractional charge perspective on the band gap in density-functional theory

Physical review. B, Condensed matter and materials physics, 2008-03, Vol.77 (11), Article 115123

2008

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Localization and delocalization errors in density functional theory and implications for band-gap prediction

Physical review letters, 2008-04, Vol.100 (14), p.146401-146401, Article 146401

2008

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Pushing the frontiers of density functionals by solving the fractional electron problem

Science (American Association for the Advancement of Science), 2021-12, Vol.374 (6573), p.1385-1389

2021

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Derivative discontinuity, bandgap and lowest unoccupied molecular orbital in density functional theory

The Journal of chemical physics, 2012-05, Vol.136 (20), p.204111-204111-13

2012

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Fractional Charge Behavior and Band Gap Predictions with the XYG3 Type of Doubly Hybrid Density Functionals

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2014-10, Vol.118 (39), p.9201-9211

2014

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Many-electron self-interaction error in approximate density functionals

The Journal of chemical physics, 2006-11, Vol.125 (20), p.201102-201102-4

2006

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Exact Density Functional Obtained via the Levy Constrained Search

The journal of physical chemistry letters, 2018-09, Vol.9 (17), p.4910-4914

2018

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Improving band gap prediction in density functional theory from molecules to solids

Physical review letters, 2011-07, Vol.107 (2), p.026403-026403, Article 026403

2011

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Local scaling correction for reducing delocalization error in density functional approximations

Physical review letters, 2015-02, Vol.114 (5), p.053001-053001, Article 053001

2015

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Delocalization errors in density functionals and implications for main-group thermochemistry

The Journal of chemical physics, 2008-11, Vol.129 (20), p.204112-204112

2008

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Fermionic Statistics in the Strongly Correlated Limit of Density Functional Theory

Journal of chemical theory and computation, 2017-12, Vol.13 (12), p.6089-6100

2017

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Second-Order Perturbation Theory with Fractional Charges and Fractional Spins

Journal of chemical theory and computation, 2009-04, Vol.5 (4), p.786-792

2009

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The derivative discontinuity of the exchange-correlation functional

Physical chemistry chemical physics : PCCP, 2014-07, Vol.16 (28), p.14378-14387

2014

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Fractional spins and static correlation error in density functional theory

The Journal of chemical physics, 2008-09, Vol.129 (12), p.121104-121104-4

2008

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Discontinuous nature of the exchange-correlation functional in strongly correlated systems

Physical review letters, 2009-02, Vol.102 (6), p.066403-066403, Article 066403

2009

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Development of exchange-correlation functionals with minimal many-electron self-interaction error

The Journal of chemical physics, 2007-05, Vol.126 (19), p.191109-191109

2007

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Assessment and formal properties of exchange-correlation functionals constructed from the adiabatic connection

The Journal of chemical physics, 2007-07, Vol.127 (3), p.034101-034101-14

2007

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A Classification of Covalent, Ionic, and Metallic Solids Based on the Electron Density

Journal of the American Chemical Society, 2002-12, Vol.124 (49), p.14721-14723

2002

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Landscape of an exact energy functional

Physical review. A, 2016-04, Vol.93 (4), Article 042511

2016

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Dramatic changes in electronic structure revealed by fractionally charged nuclei

The Journal of chemical physics, 2014-01, Vol.140 (4), p.044110-044110

2014

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Extension of many-body theory and approximate density functionals to fractional charges and fractional spins

The Journal of chemical physics, 2013-09, Vol.139 (10), p.104114-104114

2013

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Qualitative breakdown of the unrestricted Hartree-Fock energy

The Journal of chemical physics, 2014-10, Vol.141 (16), p.164124-164124

2014

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Challenges for Density Functional Theory

Insights into Current Limitations of Density Functional Theory

Revealing Noncovalent Interactions

Fractional charge perspective on the band gap in density-functional theory

Localization and delocalization errors in density functional theory and implications for band-gap prediction

Pushing the frontiers of density functionals by solving the fractional electron problem

Derivative discontinuity, bandgap and lowest unoccupied molecular orbital in density functional theory

Fractional Charge Behavior and Band Gap Predictions with the XYG3 Type of Doubly Hybrid Density Functionals

Many-electron self-interaction error in approximate density functionals

Exact Density Functional Obtained via the Levy Constrained Search

Improving band gap prediction in density functional theory from molecules to solids

Local scaling correction for reducing delocalization error in density functional approximations

Delocalization errors in density functionals and implications for main-group thermochemistry

Fermionic Statistics in the Strongly Correlated Limit of Density Functional Theory

Second-Order Perturbation Theory with Fractional Charges and Fractional Spins

The derivative discontinuity of the exchange-correlation functional

Fractional spins and static correlation error in density functional theory

Discontinuous nature of the exchange-correlation functional in strongly correlated systems

Development of exchange-correlation functionals with minimal many-electron self-interaction error

Assessment and formal properties of exchange-correlation functionals constructed from the adiabatic connection

A Classification of Covalent, Ionic, and Metallic Solids Based on the Electron Density

Landscape of an exact energy functional

Dramatic changes in electronic structure revealed by fractionally charged nuclei

Extension of many-body theory and approximate density functionals to fractional charges and fractional spins

Qualitative breakdown of the unrestricted Hartree-Fock energy

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