Supercell technique for total-energy calculations of finite charged and polar systems

M.R. Jarvis; R.W. Godby; I.D. White; M.C. Payne

doi:10.1103/PhysRevB.56.14972

Supercell technique for total-energy calculations of finite charged and polar systems

M.R. Jarvis, R.W. Godby, I.D. White, M.C. Payne

Physics

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Abstract

We study the behavior of total-energy supercell calculations for dipolar molecules and charged clusters. Using a cutoff Coulomb interaction within the framework of a plane-wave basis set formalism, with all other aspects of the method (pseudopotentials, basis set, exchange-correlation functional) unchanged, we are able to assess directly the interaction effects present in the supercell technique. We find that the supercell method gives structures and energies in almost total agreement with the results of calculations for finite systems, even for molecules with large dipole moments. We also show that the performance of finite-grid calculations can be improved by allowing a degree of aliasing in the Hartree energy, and by using a reciprocal space definition of the cutoff Coulomb interaction.

Original language	English
Pages (from-to)	14972-14978
Number of pages	7
Journal	Physical Review B
Volume	56
Issue number	23
DOIs	https://doi.org/10.1103/PhysRevB.56.14972
Publication status	Published - 15 Dec 1997

Bibliographical note

Keywords

PERIODIC BOUNDARY-CONDITIONS
AB-INITIO CALCULATIONS
DENSITY-FUNCTIONAL THEORY
PLANE-WAVES
CLUSTERS
RECONSTRUCTION
DYNAMICS
SPECTRA

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10.1103/PhysRevB.56.14972

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Cite this

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title = "Supercell technique for total-energy calculations of finite charged and polar systems",

abstract = "We study the behavior of total-energy supercell calculations for dipolar molecules and charged clusters. Using a cutoff Coulomb interaction within the framework of a plane-wave basis set formalism, with all other aspects of the method (pseudopotentials, basis set, exchange-correlation functional) unchanged, we are able to assess directly the interaction effects present in the supercell technique. We find that the supercell method gives structures and energies in almost total agreement with the results of calculations for finite systems, even for molecules with large dipole moments. We also show that the performance of finite-grid calculations can be improved by allowing a degree of aliasing in the Hartree energy, and by using a reciprocal space definition of the cutoff Coulomb interaction.",

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author = "M.R. Jarvis and R.W. Godby and I.D. White and M.C. Payne",

note = "{\textcopyright} 1997 American Physical Society. Published in Physical Review B and uploaded in accordance with the publisher's self archiving policy.",

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T1 - Supercell technique for total-energy calculations of finite charged and polar systems

AU - Jarvis, M.R.

AU - Godby, R.W.

AU - White, I.D.

AU - Payne, M.C.

PY - 1997/12/15

Y1 - 1997/12/15

N2 - We study the behavior of total-energy supercell calculations for dipolar molecules and charged clusters. Using a cutoff Coulomb interaction within the framework of a plane-wave basis set formalism, with all other aspects of the method (pseudopotentials, basis set, exchange-correlation functional) unchanged, we are able to assess directly the interaction effects present in the supercell technique. We find that the supercell method gives structures and energies in almost total agreement with the results of calculations for finite systems, even for molecules with large dipole moments. We also show that the performance of finite-grid calculations can be improved by allowing a degree of aliasing in the Hartree energy, and by using a reciprocal space definition of the cutoff Coulomb interaction.

AB - We study the behavior of total-energy supercell calculations for dipolar molecules and charged clusters. Using a cutoff Coulomb interaction within the framework of a plane-wave basis set formalism, with all other aspects of the method (pseudopotentials, basis set, exchange-correlation functional) unchanged, we are able to assess directly the interaction effects present in the supercell technique. We find that the supercell method gives structures and energies in almost total agreement with the results of calculations for finite systems, even for molecules with large dipole moments. We also show that the performance of finite-grid calculations can be improved by allowing a degree of aliasing in the Hartree energy, and by using a reciprocal space definition of the cutoff Coulomb interaction.

KW - PERIODIC BOUNDARY-CONDITIONS

KW - AB-INITIO CALCULATIONS

KW - DENSITY-FUNCTIONAL THEORY

KW - PLANE-WAVES

KW - CLUSTERS

KW - RECONSTRUCTION

KW - DYNAMICS

KW - SPECTRA

U2 - 10.1103/PhysRevB.56.14972

DO - 10.1103/PhysRevB.56.14972

M3 - Article

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