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

M. C. Payne; M. P. Teter; D. C. Allan; T. A. Arias; J. D. Joannopoulos · Reviews of Modern Physics · 1992

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Author / responsible party
M. C. Payne; M. P. Teter; D. C. Allan; T. A. Arias; J. D. Joannopoulos
Publisher
Reviews of Modern Physics
Year
1992
Language
English

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Summary

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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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APA 7

Payne, M. C, Teter, M. P, Allan, D. C, Arias, T. A, & Joannopoulos, J. D. (1992). Iterative minimization techniques forab initiototal-energy calculations: molecular dynamics and conjugate gradients. https://doi.org/10.1103/revmodphys.64.1045

MLA

Payne, M. C, et al. "Iterative minimization techniques forab initiototal-energy calculations: molecular dynamics and conjugate gradients." 1992. https://doi.org/10.1103/revmodphys.64.1045.

Chicago

Payne, M. C, M. P. Teter, D. C. Allan, T. A. Arias, and J. D. Joannopoulos. 1992. "Iterative minimization techniques forab initiototal-energy calculations: molecular dynamics and conjugate gradients.". https://doi.org/10.1103/revmodphys.64.1045.

Harvard

Payne, M. C. et al. 1992, Iterative minimization techniques forab initiototal-energy calculations: molecular dynamics and conjugate gradients, Reviews of Modern Physics, available at: https://doi.org/10.1103/revmodphys.64.1045 [Accessed 8 Aug. 2026].

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Title
Iterative minimization techniques for<i>ab initio</i>total-energy calculations: molecular dynamics and conjugate gradients
Author / contributors
M. C. Payne; M. P. Teter; D. C. Allan; T. A. Arias; J. D. Joannopoulos
Publisher
Reviews of Modern Physics
Publication year
1992
Language
English

Subjects

Explore related resources through these subjects.

Pseudopotential; Physics; Ab initio; Total energy; Statistical physics; Range (aeronautics); Conjugate gradient method; Quantum; Ab initio quantum chemistry methods; Energy minimization; Minification; Theoretical physics
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