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

Reviews of Modern Physics - Tập 64 Số 4 - Trang 1045-1097
M. C. Payne1, M. P. Teter2, D. C. Allan2, T. A. Arias3, J. D. Joannopoulos3
1Cavendish Laboratory, Madingley Road, Cambridge, CB3 OHE, United Kingdom
2Applied Process Research, Corning Incorporated, Corning, New York 14831
3Department of Physics, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139

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