The DOI matches its Crossref record; 7 of the 7 references it cites were found in a registry or an index.
Density Functional and Density Matrix Method Scaling Linearly with the Number of Atoms
Abstract
A widely applicable ``nearsightedness'' principle is first discussed as the physical basis for the existence of computational methods scaling linearly with the number of atoms. This principle applies to the one particle density matrix $n({r,r}^{\ensuremath{'}})$ but not to individual eigenfunctions. A variational principle for $n({r,r}^{\ensuremath{'}})$ is derived in which, by the use of a penalty functional $P[n({r,r}^{\ensuremath{'}})]$, the (difficult) idempotency of $n({r,r}^{\ensuremath{'}})$ need not be assured in advance but is automatically achieved. The method applies to both insulators and metals.
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Cites
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
Self-citationUnified Approach for Molecular Dynamics and Density-Functional Theory
Car, R., & Parrinello, M. (1985) · Physical Review Letters · doi:10.1103/physrevlett.55.2471 · Cited by 10,754
Direct calculation of electron density in density-functional theory
Yang, W. (1991) · Physical Review Letters · doi:10.1103/physrevlett.66.1438 · Cited by 1,053
Yang, W., & Lee, T.-S. (1995) · The Journal of Chemical Physics · doi:10.1063/1.470549 · Cited by 531
Orbital formulation for electronic-structure calculations with linear system-size scaling
Mauri, F., Galli, G., & Car, R. (1993) · Physical Review B · doi:10.1103/physrevb.47.9973 · Cited by 459
Large scale electronic structure calculations
Galli, G., & Parrinello, M. (1992) · Physical Review Letters · doi:10.1103/physrevlett.69.3547 · Cited by 338
Linear system-size scaling methods for electronic-structure calculations
Ordejón, P., Drabold, D. A., Martin, R. M., & Grumbach, M. P. (1995) · Physical Review B · doi:10.1103/physrevb.51.1456 · Cited by 279
Cited by
Many-body physics with ultracold gases
Bloch, I., Dalibard, J., & Zwerger, W. (2008) · Reviews of Modern Physics · doi:10.1103/revmodphys.80.885 · Cited by 8,114
Towards the computational design of solid catalysts
Nørskov, J. K., Bligaard, T., Rossmeisl, J., & Christensen, C. H. (2009) · Nature Chemistry · doi:10.1038/nchem.121 · Cited by 4,161
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
Nobel Lecture: Electronic structure of matter—wave functions and density functionals
Kohn, W. (1999) · Reviews of Modern Physics · doi:10.1103/revmodphys.71.1253 · Cited by 2,637
Self-citationPerspective: Machine learning potentials for atomistic simulations
Behler, J. (2016) · The Journal of Chemical Physics · doi:10.1063/1.4966192 · Cited by 1,448
Metadata
- Authors
- Kohn, W.
- Venue
- Physical Review Letters
- Publisher
- American Physical Society (APS)
- Published
- 1996-04-22
- Volume
- 76
- Issue
- 17
- Pages
- 3168-3171
- ISSN
- 0031-9007 (ISSN-L)
- 1079-7114
- OpenAlex
- W2072565812
- Cited by
- 1,034
- References
- 7
- FWCI
- 11.76
- Type
- journal article
- Language
- en
- Open access
- closed
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- Kohn, W. (1996). Density Functional and Density Matrix Method Scaling Linearly with the Number of Atoms. Physical Review Letters. https://doi.org/10.1103/physrevlett.76.3168
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