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

Jarvis, M.R., Godby, R.W., White, I.D. and Payne, M.C. (1997) Supercell technique for total-energy calculations of finite charged and polar systems. Physical Review B (PRB). pp. 14972-14978. ISSN 1098-0121

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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.

Item Type: Article
Copyright, Publisher and Additional Information: © 1997 American Physical Society. Published in Physical Review B and uploaded in accordance with the publisher's self archiving policy.
Keywords: PERIODIC BOUNDARY-CONDITIONS, AB-INITIO CALCULATIONS, DENSITY-FUNCTIONAL THEORY, PLANE-WAVES, CLUSTERS, RECONSTRUCTION, DYNAMICS, SPECTRA
Institution: The University of York
Academic Units: The University of York > Physics (York)
Depositing User: Physics Import
Date Deposited: 29 Sep 2008 09:56
Last Modified: 14 Oct 2014 09:55
Published Version: http://dx.doi.org/10.1103/PhysRevB.56.14972
Status: Published
Refereed: Yes
Related URLs:
URI: http://eprints.whiterose.ac.uk/id/eprint/4001

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