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Modification of the Monkhorst-Pack special points meshes in the Brillouin zone for density functional theory and Hartree-Fock calculations. / Evarestov, R. A.; Smirnov, V. P.

In: Physical Review B - Condensed Matter and Materials Physics, Vol. 70, No. 23, 233101, 12.2004, p. 1-4.

Research output: Contribution to journal › Article › peer-review

Harvard

Evarestov, RA & Smirnov, VP 2004, 'Modification of the Monkhorst-Pack special points meshes in the Brillouin zone for density functional theory and Hartree-Fock calculations', Physical Review B - Condensed Matter and Materials Physics, vol. 70, no. 23, 233101, pp. 1-4. https://doi.org/10.1103/PhysRevB.70.233101

APA

Evarestov, R. A., & Smirnov, V. P. (2004). Modification of the Monkhorst-Pack special points meshes in the Brillouin zone for density functional theory and Hartree-Fock calculations. Physical Review B - Condensed Matter and Materials Physics, 70(23), 1-4. [233101]. https://doi.org/10.1103/PhysRevB.70.233101

Vancouver

Evarestov RA, Smirnov VP. Modification of the Monkhorst-Pack special points meshes in the Brillouin zone for density functional theory and Hartree-Fock calculations. Physical Review B - Condensed Matter and Materials Physics. 2004 Dec;70(23):1-4. 233101. https://doi.org/10.1103/PhysRevB.70.233101

Author

Evarestov, R. A. ; Smirnov, V. P. / Modification of the Monkhorst-Pack special points meshes in the Brillouin zone for density functional theory and Hartree-Fock calculations. In: Physical Review B - Condensed Matter and Materials Physics. 2004 ; Vol. 70, No. 23. pp. 1-4.

BibTeX

@article{bd459cec756e47d8893bea54e1f01299,
title = "Modification of the Monkhorst-Pack special points meshes in the Brillouin zone for density functional theory and Hartree-Fock calculations",
abstract = "Modified Monkhorst-Pack (MMP) special points meshes for Brillouin zone integration are proposed for cubic crystals. The MMP meshes suggested ensure the higher precision of k-points summation and faster and regular convergence of the results of the self-consistent calculations of the electronic structure of crystals. The efficiency of MMP meshes is demonstrated by DFT-GGA (density functional theory - generalized gradient corrections) calculations of SiC crystal.",
author = "Evarestov, {R. A.} and Smirnov, {V. P.}",
year = "2004",
month = dec,
doi = "10.1103/PhysRevB.70.233101",
language = "English",
volume = "70",
pages = "1--4",
journal = "Physical Review B-Condensed Matter",
issn = "1098-0121",
publisher = "American Physical Society",
number = "23",

}

RIS

TY - JOUR

T1 - Modification of the Monkhorst-Pack special points meshes in the Brillouin zone for density functional theory and Hartree-Fock calculations

AU - Evarestov, R. A.

AU - Smirnov, V. P.

PY - 2004/12

Y1 - 2004/12

N2 - Modified Monkhorst-Pack (MMP) special points meshes for Brillouin zone integration are proposed for cubic crystals. The MMP meshes suggested ensure the higher precision of k-points summation and faster and regular convergence of the results of the self-consistent calculations of the electronic structure of crystals. The efficiency of MMP meshes is demonstrated by DFT-GGA (density functional theory - generalized gradient corrections) calculations of SiC crystal.

AB - Modified Monkhorst-Pack (MMP) special points meshes for Brillouin zone integration are proposed for cubic crystals. The MMP meshes suggested ensure the higher precision of k-points summation and faster and regular convergence of the results of the self-consistent calculations of the electronic structure of crystals. The efficiency of MMP meshes is demonstrated by DFT-GGA (density functional theory - generalized gradient corrections) calculations of SiC crystal.

UR - http://www.scopus.com/inward/record.url?scp=13944274814&partnerID=8YFLogxK

U2 - 10.1103/PhysRevB.70.233101

DO - 10.1103/PhysRevB.70.233101

M3 - Article

AN - SCOPUS:13944274814

VL - 70

SP - 1

EP - 4

JO - Physical Review B-Condensed Matter

JF - Physical Review B-Condensed Matter

SN - 1098-0121

IS - 23

M1 - 233101

ER -

ID: 84354597