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

doi:10.1103/RevModPhys.64.1045

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

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

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Reviews of Modern Physics (1992)

Volume: 64, Issue: 4, Publisher: American Physical Society, Pages: 1045-1097

ISSN: 00346861
DOI: 10.1103/RevModPhys.64.1045

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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.