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Total-energy method based on the exact muffin-tin orbitals theory
Abstract
I present a total-energy method based on the exact muffin-tin orbitals (EMTO) theory and the full charge density (FCD) technique. The FCD-EMTO method combines the accuracy of the full-potential method and the efficiency of the muffin-tin potential method. The one-electron Kohn-Sham equations are solved exactly for the overlapping muffin-tin potential and from the self-consistent solutions the full charge density is constructed. The EMTO kinetic energy, combined with the Coulomb and exchange-correlation terms calculated from the total density, yields the FCD-EMTO total energy. The accuracy of the FCD-EMTO method is demonstrated through several test calculations.
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Citations
Cites
Generalized Gradient Approximation Made Simple
Perdew, J. P., Burke, K., & Ernzerhof, M. (1996) · Physical Review Letters · doi:10.1103/physrevlett.77.3865 · Cited by 215,824
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
Full-potential, linearized augmented plane wave programs for crystalline systems
Blaha, P., Schwarz, K., Sorantin, P., & Trickey, S. B. (1990) · Computer Physics Communications · doi:10.1016/0010-4655(90)90187-6 · Cited by 3,592
Cited by
Ab initio formation energies of Fe–Cr alloys
Olsson, P., Abrikosov, I. A., Vitos, L., & Wallenius, J. (2003) · Journal of Nuclear Materials · doi:10.1016/s0022-3115(03)00207-1 · Cited by 272
Self-citationElectronic origin of the anomalous stability of Fe-rich bcc Fe-Cr alloys
Olsson, P., Abrikosov, I. A., & Wallenius, J. (2006) · Physical Review B · doi:10.1103/physrevb.73.104416 · Cited by 203
Metadata
- Authors
- Vitos, L.
- Venue
- Physical Review B
- Publisher
- American Physical Society (APS)
- Published
- 2001-06-14
- Volume
- 64
- Issue
- 1
- ISSN
- 0163-1829 (ISSN-L)
- 1095-3795
- OpenAlex
- W1985129226
- Cited by
- 639
- References
- 3
- FWCI
- 6.13
- Type
- journal article
- Language
- en
- Open access
- closed
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