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

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

doi:10.1103/RevModPhys.64.1045

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

Oct, 1992

52 pages

Published in:

Rev.Mod.Phys. 64 (1992) 1045-1097

DOI:

10.1103/RevModPhys.64.1045

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Abstract: (APS)

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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