The DOI matches its Crossref record; 5 of the 5 references it cites were found in a registry or an index.
Linear scaling electronic structure methods
Abstract
Methods exhibiting linear scaling with respect to the size of the system, the so-called O(N) methods, are an essential tool for the calculation of the electronic structure of large systems containing many atoms. They are based on algorithms that take advantage of the decay properties of the density matrix. In this article the physical decay properties of the density matrix will first be studied for both metals and insulators. Several strategies for constructing O(N) algorithms will then be presented and critically examined. Some issues that are relevant only for self-consistent O(N) methods, such as the calculation of the Hartree potential and mixing issues, will also be discussed. Finally some typical applications of O(N) methods are briefly described.
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Cites
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Cited by
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
Maximally localized Wannier functions: Theory and applications
Marzari, N., Mostofi, A. A., Yates, J. R., Souza, I., & Vanderbilt, D. (2012) · Reviews of Modern Physics · doi:10.1103/revmodphys.84.1419 · Cited by 3,283
Efficient stochastic generation of special quasirandom structures
van de Walle, A., Tiwary, P., de Jong, M., Olmsted, D. L., Asta, M., Dick, A., Shin, D., Wang, Y., Chen, L.-Q., & Liu, Z.-K. (2013) · Calphad · doi:10.1016/j.calphad.2013.06.006 · Cited by 1,648
From DFT to machine learning: recent approaches to materials science–a review
Schleder, G. R., Padilha, A. C. M., Acosta, C. M., Costa, M., & Fazzio, A. (2019) · Journal of Physics: Materials · doi:10.1088/2515-7639/ab084b · Cited by 852
Polarization consistent basis sets: Principles
Jensen, F. (2001) · The Journal of Chemical Physics · doi:10.1063/1.1413524 · Cited by 678
Metadata
- Authors
- Goedecker, S.
- Venue
- Reviews of Modern Physics
- Publisher
- American Physical Society (APS)
- Published
- 1999-07-01
- Volume
- 71
- Issue
- 4
- Pages
- 1085-1123
- ISSN
- 0034-6861 (ISSN-L)
- 1539-0756
- OpenAlex
- W2073773252
- Cited by
- 1,392
- References
- 5
- FWCI
- 33.23
- Type
- journal article
- Language
- en
- Open access
- closed
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