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Iterative minimization techniques for ab initio total-energy calculations: molecular dynamics and conjugate gradients

M. C. Payne, M. P. Teter, D. C. Allan, T. A. Arias, and J. D. Joannopoulos

M. C. Payne

  • Cavendish Laboratory, Madingley Road, Cambridge, CB3 OHE, United Kingdom

M. P. Teter and D. C. Allan

  • Applied Process Research, Corning Incorporated, Corning, New York 14831

T. A. Arias and J. D. Joannopoulos

  • Department of Physics, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139

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Rev. Mod. Phys. 64, 1045 – Published 1 October, 1992

DOI: https://doi.org/10.1103/RevModPhys.64.1045

Abstract

This article describes recent technical developments that have made the total-energy pseudopotential the most powerful ab initio quantum-mechanical modeling method presently available. In addition to presenting technical details of the pseudopotential method, the article aims to heighten awareness of the capabilities of the method in order to stimulate its application to as wide a range of problems in as many scientific disciplines as possible.

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Rev. Mod. Phys. 64, 1045– Published 1 October, 1992

    © 1992 American Physical Society

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