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Iterative Minimization Techniques For Ab Initio Total Energy Calculations: Molecular Dynamics And Co

M. Payne, M. Teter, D. Allan, T. A. Arias, J. Joannopoulos
Published 1992 · Physics, Materials Science

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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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