The DOI matches its Crossref record; 16 of the 16 references it cites were found in a registry or an index.
Ensemble Density-Functional Theory for Ab Initio Molecular Dynamics of Metals and Finite-Temperature Insulators
Open accessAbstract
A new method is presented for performing first-principles molecular-dynamics simulations of systems with variable occupancies. We adopt a matrix representation for the one-particle statistical operator $\stackrel{^}{\ensuremath{\gamma}}$ to introduce a ``projected'' free energy functional $G$ that depends on the Kohn-Sham orbitals only and that is invariant under their unitary transformations. The Liouville equation $[\stackrel{^}{\ensuremath{\gamma}},\stackrel{^}{H}]\phantom{\rule{0ex}{0ex}}=\phantom{\rule{0ex}{0ex}}0$ is always satisfied, guaranteeing a very efficient and robust variational minimization algorithm, that can also be extended to nonconventional entropic formulations.
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Cites
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
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Self-citationThe density functional formalism, its applications and prospects
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Self-citationMaximally 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
Self-citationThermal Contraction and Disordering of the Al(110) Surface
Marzari, N., Vanderbilt, D., De Vita, A., & Payne, M. C. (1999) · Physical Review Letters · doi:10.1103/physrevlett.82.3296 · Cited by 1,255
Self-citationAnchoring zero valence single atoms of nickel and iron on graphdiyne for hydrogen evolution
Xue, Y., Huang, B., Yi, Y., Guo, Y., Zuo, Z., Li, Y., Jia, Z., Liu, H., & Li, Y. (2018) · Nature Communications · doi:10.1038/s41467-018-03896-4 · Cited by 1,011
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Metadata
- Authors
- Marzari, N., Vanderbilt, D., & Payne, M. C.
- Venue
- Physical Review Letters
- Publisher
- American Physical Society (APS)
- Published
- 1997-08-18
- Volume
- 79
- Issue
- 7
- Pages
- 1337-1340
- ISSN
- 0031-9007 (ISSN-L)
- 1079-7114
- OpenAlex
- W2138522514
- Cited by
- 401
- References
- 16
- FWCI
- 3.26
- Type
- journal article
- Language
- en
- Open access
- green
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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).
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