The DOI matches its Crossref record; 39 of the 39 references it cites were found in a registry or an index.
Linear system-size scaling methods for electronic-structure calculations
Abstract
We describe a method for performing electronic-structure calculations of the total energy and interatomic forces which scales linearly with system size. An energy functional is introduced which possesses a global minimum for which (1) electronic wave functions are orthonormal and (2) the correct electronic ground-state energy is obtained. Linear scaling is then obtained by introducing a spatially truncated Wannier-like representation for the electronic states. The effects of this representation are studied in detail. Molecular-dynamics simulations using an orthogonal tight-binding basis and ab initio local-orbital density-functional methods are presented. We study both Car-Parrinello and conjugate-gradient molecular-dynamics schemes and discuss practical methods for dynamical simulation. A detailed connection between our method and the density matrix approach of Daw [Phys. Rev. B 47, 10 895 (1993)] and Li, Nunes, and Vanderbilt, [Phys. Rev. B 47, 10 891 (1993)] is also provided.
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Cites
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Cited by
The SIESTA method for ab initio order-N materials simulation
Soler, J. M., Artacho, E., Gale, J. D., García, A., Junquera, J., Ordejón, P., & Sánchez-Portal, D. (2002) · Journal of Physics: Condensed Matter · doi:10.1088/0953-8984/14/11/302 · Cited by 12,218
Self-citationKühne, 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
Self-consistent order-Ndensity-functional calculations for very large systems
Ordejón, P., Artacho, E., & Soler, J. M. (1996) · Physical Review B · doi:10.1103/physrevb.53.r10441 · Cited by 2,634
Self-citationInfrared intensities and Raman-scattering activities within density-functional theory
Porezag, D., & Pederson, M. R. (1996) · Physical Review B · doi:10.1103/physrevb.54.7830 · Cited by 733
Concurrent coupling of length scales: Methodology and application
Broughton, J. Q., Abraham, F. F., Bernstein, N., & Kaxiras, E. (1999) · Physical Review B · doi:10.1103/physrevb.60.2391 · Cited by 658
Metadata
- Authors
- Ordejón, P., Drabold, D. A., Martin, R. M., & Grumbach, M. P.
- Venue
- Physical Review B
- Publisher
- American Physical Society (APS)
- Published
- 1995-01-15
- Volume
- 51
- Issue
- 3
- Pages
- 1456-1476
- ISSN
- 0163-1829 (ISSN-L)
- 1095-3795
- OpenAlex
- W2007515676
- Cited by
- 279
- References
- 39
- FWCI
- 15.38
- Type
- journal article
- Language
- en
- Open access
- closed
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- Ordejón, P., Drabold, D. A., Martin, R. M., & Grumbach, M. P. (1995). Linear system-size scaling methods for electronic-structure calculations. Physical Review B. https://doi.org/10.1103/physrevb.51.1456
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