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

M. R. Jarvis, I. D. White, R. W. Godby, and M. C. Payne
Phys. Rev. B 56, 14972 – Published 15 December 1997
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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.

  • Received 3 July 1997

DOI:https://doi.org/10.1103/PhysRevB.56.14972

©1997 American Physical Society

Authors & Affiliations

M. R. Jarvis and I. D. White

  • Theory of Condensed Matter Group, Cavendish Laboratory, Madingley Road, Cambridge CB3 0HE, United Kingdom

R. W. Godby

  • Department of Physics, University of York, Heslington, York YO1 5DD, United Kingdom

M. C. Payne

  • Theory of Condensed Matter Group, Cavendish Laboratory, Madingley Road, Cambridge CB3 0HE, United Kingdom

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Vol. 56, Iss. 23 — 15 December 1997

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