The DOI matches its Crossref record; 1 of the 1 references it cites were found in a registry or an index.
Momentum-space formalism for the total energy of solids
Open accessAbstract
A momentum-space formalism for calculating the total energy of solids is derived. This formalism is designed particularly for application with the self-consistent pseudopotential method. In the present formalism, the total energy is obtained through band-structure calculations without involving additional integrations. The Hellman-Feynman theorem is derived, as is a modified virial relation for the pseudopotential Hamiltonian which provides an alternative way of calculating forces and total energies.
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Citations
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
Cited by
From ultrasoft pseudopotentials to the projector augmented-wave method
Kresse, G., & Joubert, D. (1999) · Physical Review B · doi:10.1103/physrevb.59.1758 · Cited by 85,307
Electron correlation in semiconductors and insulators: Band gaps and quasiparticle energies
Hybertsen, M. S., & Louie, S. G. (1986) · Physical Review B · doi:10.1103/physrevb.34.5390 · Cited by 3,963
Saal, J. E., Kirklin, S., Aykol, M., Meredig, B., & Wolverton, C. (2013) · JOM · doi:10.1007/s11837-013-0755-4 · Cited by 2,584
The Open Quantum Materials Database (OQMD): assessing the accuracy of DFT formation energies
Kirklin, S., Saal, J. E., Meredig, B., Thompson, A., Doak, J. W., Aykol, M., Rühl, S., & Wolverton, C. (2015) · npj Computational Materials · doi:10.1038/npjcompumats.2015.10 · Cited by 2,378
Lany, S., & Zunger, A. (2008) · Physical Review B · doi:10.1103/physrevb.78.235104 · Cited by 1,257
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Metadata
- Authors
- Ihm, J., Zunger, A., & Cohen, M. L.
- Venue
- Journal of Physics C: Solid State Physics
- Publisher
- IOP Publishing
- Published
- 1979-11-14
- Volume
- 12
- Issue
- 21
- Pages
- 4409-4422
- ISSN
- 0022-3719 (ISSN-L)
- OpenAlex
- W2058853966
- Cited by
- 1,466
- References
- 1
- FWCI
- 12.89
- Type
- journal article
- Language
- en
- Open access
- bronze
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- Ihm, J., Zunger, A., & Cohen, M. L. (1979). Momentum-space formalism for the total energy of solids. Journal of Physics C: Solid State Physics. https://doi.org/10.1088/0022-3719/12/21/009
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Contains information from the Semantic Scholar Academic Graph Datasets, made available under the ODC Attribution License (ODC-BY 1.0).
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