articleTop 1% cited
Iterative minimization techniques for<i>ab initio</i>total-energy calculations: molecular dynamics and conjugate gradients
Reviews of Modern Physics · 1992 · Vol. 64(4) · pp. 1045–1097
M. C. Payne✉(Cavendish Hospital)M. P. Teter(Corning (United States))D. C. Allan(Corning (United States))T. A. Arias(Cavendish Hospital)J. D. Joannopoulos(Massachusetts Institute of Technology)
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.
Advanced Chemical Physics StudiesSpectroscopy and Quantum Chemical StudiesQuantum, superfluid, helium dynamicsPseudopotentialPhysicsAb initioTotal energyStatistical physicsRange (aeronautics)Conjugate gradient methodQuantumAb initio quantum chemistry methodsEnergy minimization
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