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

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

1997-09-22

arxiv.org/abs/cond-mat/9709234v1

Physics

Condensed Matter

Materials Science

21 pages, 5 figures, accepted for publication in Physical Review B

Scientific paper

10.1103/PhysRevB.56.14972

We study the behaviour 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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