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Large scale electronic structure calculations
Open accessAbstract
We formulate the Kohn-Sham density functional theory in terms of nonorthogonal, localized orbitals. Within this formulation we introduce a simple and effective method to localize the orbitals. Our approach leads to a plane-wave-based algorithm for total energy calculations whose computational complexity is of O(N), where N is the number of electrons. This opens the way to calculations of unprecedented scale. Our method appears to be of general character and applicable in other contexts such as quantum chemical or projected quantum Monte Carlo calculations.
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Citations
Cited by
Maximally localized generalized Wannier functions for composite energy bands
Marzari, N., & Vanderbilt, D. (1997) · Physical Review B · doi:10.1103/physrevb.56.12847 · Cited by 4,758
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
Variationally optimized atomic orbitals for large-scale electronic structures
Ozaki, T. (2003) · Physical Review B · doi:10.1103/physrevb.67.155108 · Cited by 1,375
Laasonen, K., Sprik, M., Parrinello, M., & Car, R. (1993) · The Journal of Chemical Physics · doi:10.1063/1.465574 · Cited by 608
Self-citationPhysics-Inspired Structural Representations for Molecules and Materials
Musil, F., Grisafi, A., Bartók, A. P., Ortner, C., Csányi, G., & Ceriotti, M. (2021) · Chemical Reviews · doi:10.1021/acs.chemrev.1c00021 · Cited by 523
Metadata
- Authors
- Galli, G., & Parrinello, M.
- Venue
- Physical Review Letters
- Publisher
- American Physical Society (APS)
- Published
- 1992-12-14
- Volume
- 69
- Issue
- 24
- Pages
- 3547-3550
- ISSN
- 0031-9007 (ISSN-L)
- OpenAlex
- W1982991255
- Cited by
- 338
- References
- 0
- FWCI
- 12.19
- Type
- journal article
- Language
- en
- Open access
- bronze
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