(Q57402099)

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Construction of a generalized gradient approximation by restoring the density-gradient expansion and enforcing a tight Lieb–Oxford bound

article by Yan Zhao & Donald Truhlar published 14 May 2008 in Journal of Chemical Physics

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Construction of a generalized gradient approximation by restoring the density-gradient expansion and enforcing a tight Lieb–Oxford bound (English)

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Donald G. Truhlar

2

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author name string

Yan Zhao

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1

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English

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publication date

14 May 2008

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published in

Journal of Chemical Physics

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volume

128

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issue

18

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page(s)

184109

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Self-Consistent Equations Including Exchange and Correlation Effects

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21 January 2018

Generalized Gradient Approximation Made Simple

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21 January 2018

Design of Density Functionals by Combining the Method of Constraint Satisfaction with Parametrization for Thermochemistry, Thermochemical Kinetics, and Noncovalent Interactions

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21 January 2018

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 functionals and 12 other functiona

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21 January 2018

Density Functionals with Broad Applicability in Chemistry

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21 January 2018

A new local density functional for main-group thermochemistry, transition metal bonding, thermochemical kinetics, and noncovalent interactions

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21 January 2018

Improved adsorption energetics within density-functional theory using revised Perdew-Burke-Ernzerhof functionals

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21 January 2018

Restoring the density-gradient expansion for exchange in solids and surfaces.

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21 January 2018

Prescription for the design and selection of density functional approximations: more constraint satisfaction with fewer fits

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21 January 2018

Attractive Noncovalent Interactions in the Mechanism of Grubbs Second-Generation Ru Catalysts for Olefin Metathesis

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Spin-density gradient expansion for the kinetic energy

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21 January 2018

Effectiveness of Diffuse Basis Functions for Calculating Relative Energies by Density Functional Theory

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Small Representative Benchmarks for Thermochemical Calculations

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Assessment of Model Chemistries for Noncovalent Interactions

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Density-functional exchange-energy approximation with correct asymptotic behavior

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Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density

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Identifiers

DOI

10.1063/1.2912068

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PubMed publication ID

18532801

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(Q57402099)

Construction of a generalized gradient approximation by restoring the density-gradient expansion and enforcing a tight Lieb–Oxford bound

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