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Improved SCF convergence acceleration
Abstract
An improved version of the direct inversion in the iterative subspace algorithm is developed. The method is significantly more efficient than the previous version, and is applicable to intrinsically divergent or slowly convergent cases. Comparisons indicate that the method is superior to the recently proposed quadratically convergent (QC–SCF) method of Bacskay.
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Citations
Cited by
General atomic and molecular electronic structure system
Schmidt, M. W., Baldridge, K. K., Boatz, J. A., Elbert, S. T., Gordon, M. S., Jensen, J. H., Koseki, S., Matsunaga, N., Nguyen, K. A., Su, S., et al. (1993) · Journal of Computational Chemistry · doi:10.1002/jcc.540141112 · Cited by 20,204
te Velde, G., Bickelhaupt, F. M., Baerends, E. J., Fonseca Guerra, C., van Gisbergen, S. J. A., Snijders, J. G., & Ziegler, T. (2001) · Journal of Computational Chemistry · doi:10.1002/jcc.1056 · Cited by 10,152
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
octopus:a tool for the application of time‐dependent density functional theory
Castro, A., Appel, H., Oliveira, M., Rozzi, C. A., Andrade, X., Lorenzen, F., Marques, M. A. L., Gross, E. K. U., & Rubio, A. (2006) · physica status solidi (b) · doi:10.1002/pssb.200642067 · Cited by 894
Real-space mesh techniques in density-functional theory
Beck, T. L. (2000) · Reviews of Modern Physics · doi:10.1103/revmodphys.72.1041 · Cited by 473
Metadata
- Authors
- Pulay, P.
- Venue
- Journal of Computational Chemistry
- Publisher
- Wiley
- Published
- 1982-12
- Volume
- 3
- Issue
- 4
- Pages
- 556-560
- ISSN
- 0192-8651 (ISSN-L)
- 1096-987X
- OpenAlex
- W1708984004
- Cited by
- 1,323
- References
- 0
- FWCI
- 3.33
- Type
- journal article
- Language
- en
- Open access
- closed
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- Pulay, P. (1982). Improved SCF convergence acceleration. Journal of Computational Chemistry. https://doi.org/10.1002/jcc.540030413
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Bibliographic data: Semantic Scholar, OpenAlex, Crossref.
Contains information from the Semantic Scholar Academic Graph Datasets, made available under the ODC Attribution License (ODC-BY 1.0).
Semantic Scholar’s data is described in: Kinney, R., et al. (2023). The Semantic Scholar Open Data Platform. arXiv:2301.10140.
