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. Reviews of Modern Physics, 64(4):1045, October, 1992.
Paper doi abstract bibtex 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.
@article{payne_iterative_1992,
title = {Iterative minimization techniques for ab initio total-energy calculations: molecular dynamics and conjugate gradients},
volume = {64},
shorttitle = {Iterative minimization techniques for ab initio total-energy calculations},
url = {http://link.aps.org/doi/10.1103/RevModPhys.64.1045},
doi = {10.1103/RevModPhys.64.1045},
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.},
number = {4},
urldate = {2011-01-18},
journal = {Reviews of Modern Physics},
author = {Payne, M. C. and Teter, M. P. and Allan, D. C. and Arias, T. A. and Joannopoulos, J. D.},
month = oct,
year = {1992},
pages = {1045},
}
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