Rev. Mod. Phys. 64, 1045–1097 (1992)Iterative minimization techniques for ab initio total-energy calculations: molecular dynamics and conjugate gradients
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. © 1992 The American Physical Society URL:
http://link.aps.org/doi/10.1103/RevModPhys.64.1045
DOI:
10.1103/RevModPhys.64.1045
PACS:
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