Investigations using the Becke-Roussel exchange functional

Neumann, R.; Handy, Nicholas C.

doi:10.1016/0009-2614(95)01143-2

Cited by 31 publications

(14 citation statements)

References 18 publications

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“…It may provide the first reliable insights into the condensed phases of HF via the Car᎐Parrinello technique. 71 Alternative pure density functionals like the Becke᎐Roussel exchange functional 194 should also be examined. For accurate nuclear dynamics applications such as IR cluster size assignments, the deficiencies of pure density functionals are too large.…”

Section: Discussionmentioning

confidence: 99%

A critical analysis of electronic density functionals for structural, energetic, dynamic, and magnetic properties of hydrogen fluoride clusters

et al. 1997

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Section: Discussionmentioning

confidence: 99%

A critical analysis of electronic density functionals for structural, energetic, dynamic, and magnetic properties of hydrogen fluoride clusters

et al. 1997

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“…Furthermore, a semilocal and accurate approximation to the Slater potential could also lead to a cheap replacement to the nonlocal HF exchange energy for total energy calculations. 5,25−30 Our goal for the present work is to obtain more insight into the differences between the Slater and BR potentials in solids and their consequences on the calculated quantities like the KS fundamental band gap (defined as the conduction band minimum CBM minus the valence band maximum VBM) or magnetic moment.…”

Section: Introductionmentioning

confidence: 99%

How Close Are the Slater and Becke–Roussel Potentials in Solids?

Tran

Blaha

Schwarz

2015

J. Chem. Theory Comput.

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The Becke–Roussel (BR) potential [Phys. Rev. A1989, 39, 3761] was proposed as an approximation to the Slater potential, which is the Coulomb potential generated by the exact exchange hole. In the present work, a detailed comparison between the Slater and BR potentials in solids is presented. It is shown that the two potentials usually lead to very similar results for the electronic structure; however, in a few cases, e.g., Si, Ge, or strongly correlated systems like NiO, the fundamental band gap or magnetic properties can differ markedly. Such differences should not be neglected when the computationally expensive Slater potential is replaced by the cheap semilocal BR potential in approximations to the exact-exchange Kohn–Sham potential, such as the one proposed by Becke and Johnson [J. Chem. Phys.2006, 124, 221101].

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“…[184], while C σσ and C αβ are adjustable constants. Performance of the BR and B88c functionals has been studied by Becke [186], as well as by Neumann and Handy [187]. A comprehensive assessment of these functionals, completed recently by Izmaylov et al [188], indicates that the accuracy of BR is comparable to that of the B88 exchange, while the B88c approximation is less accurate than LYP, PW91, and similar correlation functionals.…”

Section: Exchange Functionals Based On a Model Holementioning

confidence: 99%

Progress in the development of exchange-correlation functionals

Scuseria

Staroverov

2005

Theory and Applications of Computational Chemistry

156

130

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This review provides a comprehensive account of the recent progress in constructing practical exchange-correlation approximations of Kohn-Sham density functional theory. The emphasis is on the general techniques of density functional design that have been particularly successful in quantum chemistry. Nearly all density functionals embraced nowadays by computational chemists are discussed. Persistent misconceptions about several widely used functionals are clarified.

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Investigations using the Becke-Roussel exchange functional

Cited by 31 publications

References 18 publications

A critical analysis of electronic density functionals for structural, energetic, dynamic, and magnetic properties of hydrogen fluoride clusters

A critical analysis of electronic density functionals for structural, energetic, dynamic, and magnetic properties of hydrogen fluoride clusters

How Close Are the Slater and Becke–Roussel Potentials in Solids?

Progress in the development of exchange-correlation functionals

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