The DOI matches its Crossref record; 4 of the 4 references it cites were found in a registry or an index.
Iterative minimization techniques for ab initio total-energy calculations: molecular dynamics and conjugate gradients
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.
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Cites
Special points for Brillouin-zone integrations
Monkhorst, H. J., & Pack, J. D. (1976) · Physical Review B · doi:10.1103/physrevb.13.5188 · Cited by 71,721
Self-Consistent Equations Including Exchange and Correlation Effects
Kohn, W., & Sham, L. J. (1965) · Physical Review · doi:10.1103/physrev.140.a1133 · Cited by 64,135
Equation of State Calculations by Fast Computing Machines
Metropolis, N., Rosenbluth, A. W., Rosenbluth, M. N., Teller, A. H., & Teller, E. (1953) · The Journal of Chemical Physics · doi:10.1063/1.1699114 · Cited by 37,192
Self-interaction correction to density-functional approximations for many-electron systems
Perdew, J. P., & Zunger, A. (1981) · Physical Review B · doi:10.1103/physrevb.23.5048 · Cited by 20,887
Cited by
From ultrasoft pseudopotentials to the projector augmented-wave method
Kresse, G., & Joubert, D. (1999) · Physical Review B · doi:10.1103/physrevb.59.1758 · Cited by 85,307
Origin of the Overpotential for Oxygen Reduction at a Fuel-Cell Cathode
Nørskov, J. K., Rossmeisl, J., Logadottir, A., Lindqvist, L., Kitchin, J. R., Bligaard, T., & Jónsson, H. (2004) · The Journal of Physical Chemistry B · doi:10.1021/jp047349j · Cited by 13,153
Hammer, B., Hansen, L. B., & Nørskov, J. K. (1999) · Physical Review B · doi:10.1103/physrevb.59.7413 · Cited by 8,270
Trends in the exchange current for hydrogen evolution
Nørskov, J. K., Bligaard, T., Logadottir, A., Kitchin, J. R., Chen, J. G., Pandelov, S., & Stimming, U. (2005) · Journal of The Electrochemical Society · doi:10.1149/1.1856988 · Cited by 6,121
Kühne, T. D., Iannuzzi, M., Del Ben, M., Rybkin, V. V., Seewald, P., Stein, F., Laino, T., Khaliullin, R. Z., Schütt, O., Schiffmann, F., et al. (2020) · The Journal of Chemical Physics · doi:10.1063/5.0007045 · Cited by 4,468
Metadata
- Authors
- Payne, M. C., Teter, M. P., Allan, D. C., Arias, T. A., & Joannopoulos, J. D.
- Venue
- Reviews of Modern Physics
- Publisher
- American Physical Society (APS)
- Published
- 1992-10-01
- Volume
- 64
- Issue
- 4
- Pages
- 1045-1097
- ISSN
- 0034-6861 (ISSN-L)
- 1539-0756
- OpenAlex
- W2098432400
- Cited by
- 9,728
- References
- 4
- FWCI
- 51.30
- Type
- journal article
- Language
- en
- Open access
- closed
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- CoChat. (2026). Citation check: Iterative minimization techniques for ab initio total-energy calculations: molecular dynamics and conjugate gradients. https://app.cochat.ai/papers/10.1103/revmodphys.64.1045
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- Payne, M. C., Teter, M. P., Allan, D. C., Arias, T. A., & Joannopoulos, J. D. (1992). Iterative minimization techniques for ab initio total-energy calculations: molecular dynamics and conjugate gradients. Reviews of Modern Physics. https://doi.org/10.1103/revmodphys.64.1045
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Contains information from the Semantic Scholar Academic Graph Datasets, made available under the ODC Attribution License (ODC-BY 1.0).
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