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All-electron and pseudopotential force calculations using the linearized-augmented-plane-wave method
Abstract
All-electron and pseudopotential formulations for atomic forces in the linear-augmented-plane-wave (LAPW) method within the local-density approximation are presented. Due to the fact that the basis functions in the LAPW method (and in other linear muffin-tin-orbitals-based methods) have discontinuous second derivatives across the muffin-tin sphere boundaries, a large surface contribution to the incomplete-basis-set corrections to the Hellmann-Feynman force is shown to exist. The formulations are applied to frozen-phonon calculations in semiconductor, transition-metal, and noble-metal systems. The results are in excellent agreement with total-energy calculations and experiment.
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Citations
Cites
Special points for Brillouin-zone integrations
Monkhorst, H. J., & Pack, J. D. (1976) · Physical Review B · doi:10.1103/physrevb.13.5188 · Cited by 71,721
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Blaha, P., Schwarz, K., Tran, F., Laskowski, R., Madsen, G. K. H., & Marks, L. D. (2020) · The Journal of Chemical Physics · doi:10.1063/1.5143061 · Cited by 2,696
Electronic structure calculations of solids using the WIEN2k package for material sciences
Schwarz, K., Blaha, P., & Madsen, G. K. H. (2002) · Computer Physics Communications · doi:10.1016/s0010-4655(02)00206-0 · Cited by 2,044
Barnett, R. N., & Landman, U. (1993) · Physical Review B · doi:10.1103/physrevb.48.2081 · Cited by 629
Ab initio molecular dynamics for d-electron systems: Liquid copper at 1500 K
Pasquarello, A., Laasonen, K., Car, R., Lee, C., & Vanderbilt, D. (1992) · Physical Review Letters · doi:10.1103/physrevlett.69.1982 · Cited by 358
Fractional occupations and density-functional energies and forces
Weinert, M., & Davenport, J. W. (1992) · Physical Review B · doi:10.1103/physrevb.45.13709 · Cited by 313
Metadata
- Authors
- Yu, R., Singh, D., & Krakauer, H.
- Venue
- Physical Review B
- Publisher
- American Physical Society (APS)
- Published
- 1991-03-15
- Volume
- 43
- Issue
- 8
- Pages
- 6411-6422
- ISSN
- 0163-1829 (ISSN-L)
- 1095-3795
- OpenAlex
- W1994718748
- Cited by
- 346
- References
- 1
- FWCI
- 5.48
- Type
- journal article
- Language
- en
- Open access
- closed
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- Yu, R., Singh, D., & Krakauer, H. (1991). All-electron and pseudopotential force calculations using the linearized-augmented-plane-wave method. Physical Review B. https://doi.org/10.1103/physrevb.43.6411
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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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