Optimal meshes for integrals in real- and reciprocal-space unit cells

Juana Moreno and José M. Soler
Phys. Rev. B 45, 13891 – Published 15 June 1992
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Abstract

We present a detailed method to construct uniform meshes for fast Fourier transforms in electronic-structure calculations. We show that a drastic reduction in the mesh size can be frequently achieved by using an unconventional set of primitive lattice vectors. The same method can be applied also to obtain optimum sets of special points for Brillouin-zone integrals, generalizing previous schemes.

  • Received 18 February 1992

DOI:https://doi.org/10.1103/PhysRevB.45.13891

©1992 American Physical Society

Authors & Affiliations

Juana Moreno and José M. Soler

  • Departamento de Física de la Materia Condensada, Universidad Autónoma de Madrid, E-28049 Madrid, Spain

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Issue

Vol. 45, Iss. 24 — 15 June 1992

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