Quantum Monte Carlo studies of covalent and metallic clusters: accuracy of density functional approximations

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E245401
Rights statement: © 2009 The American Physical Society
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https://doi.org/10.1103/PhysRevB.79.245401
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Quantum Monte Carlo studies of covalent and metallic clusters: accuracy of density functional approximations. / Hsing, C. R.; Wei, C. M.; Drummond, Neil et al.
In: Physical review B, Vol. 79, No. 24, 245401, 01.06.2009.

Research output: Contribution to Journal/Magazine › Journal article › peer-review

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@article{675e300fd5ef443dbb388f1a4df8a8e2,

title = "Quantum Monte Carlo studies of covalent and metallic clusters: accuracy of density functional approximations",

abstract = "To assess the accuracy of exchange-correlation approximations within density functional theory (DFT), diffusion quantum Monte Carlo (DMC) and DFT methods are used to calculate the energies of isomers of three covalently bonded carbon and boron clusters (C20, B18, and B20), and three metallic aluminum and copper clusters (Al13, Al55, and Cu13). We find that local and semilocal DFT methods predict the same energy ordering as DMC for the metallic clusters but not for the covalent clusters, implying that the DFT functionals are inadequate in such systems. In addition, we find that DFT fails to describe energy reductions arising from Jahn-Teller distortions.",

author = "Hsing, {C. R.} and Wei, {C. M.} and Neil Drummond and Needs, {R. J.}",

note = "{\textcopyright} 2009 The American Physical Society",

year = "2009",

month = jun,

day = "1",

doi = "10.1103/PhysRevB.79.245401",

language = "English",

volume = "79",

journal = "Physical review B",

issn = "1550-235X",

publisher = "AMER PHYSICAL SOC",

number = "24",

}

RIS

TY - JOUR

T1 - Quantum Monte Carlo studies of covalent and metallic clusters: accuracy of density functional approximations

AU - Hsing, C. R.

AU - Wei, C. M.

AU - Drummond, Neil

AU - Needs, R. J.

PY - 2009/6/1

Y1 - 2009/6/1

N2 - To assess the accuracy of exchange-correlation approximations within density functional theory (DFT), diffusion quantum Monte Carlo (DMC) and DFT methods are used to calculate the energies of isomers of three covalently bonded carbon and boron clusters (C20, B18, and B20), and three metallic aluminum and copper clusters (Al13, Al55, and Cu13). We find that local and semilocal DFT methods predict the same energy ordering as DMC for the metallic clusters but not for the covalent clusters, implying that the DFT functionals are inadequate in such systems. In addition, we find that DFT fails to describe energy reductions arising from Jahn-Teller distortions.

AB - To assess the accuracy of exchange-correlation approximations within density functional theory (DFT), diffusion quantum Monte Carlo (DMC) and DFT methods are used to calculate the energies of isomers of three covalently bonded carbon and boron clusters (C20, B18, and B20), and three metallic aluminum and copper clusters (Al13, Al55, and Cu13). We find that local and semilocal DFT methods predict the same energy ordering as DMC for the metallic clusters but not for the covalent clusters, implying that the DFT functionals are inadequate in such systems. In addition, we find that DFT fails to describe energy reductions arising from Jahn-Teller distortions.

U2 - 10.1103/PhysRevB.79.245401

DO - 10.1103/PhysRevB.79.245401

M3 - Journal article

VL - 79

JO - Physical review B

JF - Physical review B

SN - 1550-235X

IS - 24

M1 - 245401

ER -

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