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Fast full-potential calculations with a converged basis of atom-centered linear muffin-tin orbitals: Structural and dynamic properties of silicon

M. Methfessel, C. O. Rodriguez, and O. K. Andersen
Phys. Rev. B 40, 2009(R) – Published 15 July 1989
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Abstract

For fast and accurate density-functional calculations we devise a small basis set consisting of atom-centered linear muffin-tin orbitals (LMTO’s). For the test case Si, an absolute total energy convergence of 0.02 eV/atom is obtained with 22 LMTO’s/atom. The calculated lattice constant, elastic constants, phonon frequencies, mode Grüneisen, and strain parameters, as well as the energy-volume curves for various crystalline phases are in accord with experimental data. This includes to 0.43-eV/atom energy difference between the diamond and bcc phases. Compared with pseudopotential plane-wave (PP-PW) calculations, our full-potential LMTO calculations are at least as accurate. In contrast with the PP-PW method, and in common with the linear augmented plane-wave method, the LMTO method can treat materials with atoms of any kind. By virtue of its 510 times smaller basis set, it is much faster.

  • Received 22 February 1989

DOI:https://doi.org/10.1103/PhysRevB.40.2009

©1989 American Physical Society

Authors & Affiliations

M. Methfessel, C. O. Rodriguez, and O. K. Andersen

  • Max-Planck-Institut für Festkörperforschung, Postfach 80 06 65, D-7000 Stuttgart 80, Federal Republic of Germany

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Issue

Vol. 40, Iss. 3 — 15 July 1989

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