Specific features of the calculation of the density matrix of crystals in the hartree-fock nonlocal exchange method

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Specific features of the calculation of the density matrix of crystals in the hartree-fock nonlocal exchange method. / Evarestov, R. A.; Tupitsyn, I. I.

в: Russian Journal of Physical Chemistry A, Том 74, № SUPPL. 2, 01.12.2000, стр. S363-S375.

Результаты исследований: Научные публикации в периодических изданиях › статья › Рецензирование

BibTeX

@article{b4669d5a5b004d11ab89ec17795d2e3b,

title = "Specific features of the calculation of the density matrix of crystals in the hartree-fock nonlocal exchange method",

abstract = "It was shown that a direct use of the theory of special points, developed previously for calculating the electron density and local exchange potentials, can lead to the violation of the idempotent property of the density matrix and can give rise to a nonphysical divergence when the nonlocal exchange potential is accounted for. A scheme of interpolation of the density matrix over the Brillouin zone in the reciprocal space was proposed to overcome these difficulties. The electron structures of diamond, rutile, and MgO ideal crystals were calculated by the Hartree-Fock and CNDO methods. The convergence of the results with increasing the number of special points in the Brillouin zone was analyzed, and the efficiency of the proposed modification of the special point theory was illustrated. The idempotent property of the density matrix was verified quantitatively.",

author = "Evarestov, {R. A.} and Tupitsyn, {I. I.}",

year = "2000",

month = dec,

day = "1",

language = "English",

volume = "74",

pages = "S363--S375",

journal = "Russian Journal of Physical Chemistry A",

issn = "0036-0244",

publisher = "МАИК {"}Наука/Интерпериодика{"}",

number = "SUPPL. 2",

}

RIS

TY - JOUR

T1 - Specific features of the calculation of the density matrix of crystals in the hartree-fock nonlocal exchange method

AU - Evarestov, R. A.

AU - Tupitsyn, I. I.

PY - 2000/12/1

Y1 - 2000/12/1

N2 - It was shown that a direct use of the theory of special points, developed previously for calculating the electron density and local exchange potentials, can lead to the violation of the idempotent property of the density matrix and can give rise to a nonphysical divergence when the nonlocal exchange potential is accounted for. A scheme of interpolation of the density matrix over the Brillouin zone in the reciprocal space was proposed to overcome these difficulties. The electron structures of diamond, rutile, and MgO ideal crystals were calculated by the Hartree-Fock and CNDO methods. The convergence of the results with increasing the number of special points in the Brillouin zone was analyzed, and the efficiency of the proposed modification of the special point theory was illustrated. The idempotent property of the density matrix was verified quantitatively.

AB - It was shown that a direct use of the theory of special points, developed previously for calculating the electron density and local exchange potentials, can lead to the violation of the idempotent property of the density matrix and can give rise to a nonphysical divergence when the nonlocal exchange potential is accounted for. A scheme of interpolation of the density matrix over the Brillouin zone in the reciprocal space was proposed to overcome these difficulties. The electron structures of diamond, rutile, and MgO ideal crystals were calculated by the Hartree-Fock and CNDO methods. The convergence of the results with increasing the number of special points in the Brillouin zone was analyzed, and the efficiency of the proposed modification of the special point theory was illustrated. The idempotent property of the density matrix was verified quantitatively.

UR - http://www.scopus.com/inward/record.url?scp=0034336488&partnerID=8YFLogxK

M3 - Article

AN - SCOPUS:0034336488

VL - 74

SP - S363-S375

JO - Russian Journal of Physical Chemistry A

JF - Russian Journal of Physical Chemistry A

SN - 0036-0244

IS - SUPPL. 2

ER -

ID: 49761324