Real-space grid implementation of the projector augmented wave method

J. J. Mortensen, L. B. Hansen, and K. W. Jacobsen
Phys. Rev. B 71, 035109 – Published 21 January 2005

Abstract

A grid-based real-space implementation of the projector augmented wave (PAW) method of Blöchl [Phys. Rev. B 50, 17953 (1994)] for density functional theory (DFT) calculations is presented. The use of uniform three-dimensional (3D) real-space grids for representing wave functions, densities, and potentials allows for flexible boundary conditions, efficient multigrid algorithms for solving Poisson and Kohn-Sham equations, and efficient parallelization using simple real-space domain-decomposition. We use the PAW method to perform all-electron calculations in the frozen core approximation, with smooth valence wave functions that can be represented on relatively coarse grids. We demonstrate the accuracy of the method by calculating the atomization energies of 20 small molecules, and the bulk modulus and lattice constants of bulk aluminum. We show that the approach in terms of computational efficiency is comparable to standard plane-wave methods, but the memory requirements are higher.

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  • Received 5 July 2004

DOI:https://doi.org/10.1103/PhysRevB.71.035109

©2005 American Physical Society

Authors & Affiliations

J. J. Mortensen, L. B. Hansen, and K. W. Jacobsen

  • CAMP and Department of Physics, Technical University of Denmark, DK-2800 Lyngby, Denmark

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Issue

Vol. 71, Iss. 3 — 15 January 2005

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