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Ab initio molecular dynamics for open-shell transition metals
Abstract
We show that quantum-mechanical molecular-dynamics simulations in a finite-temperature local-density approximation based on the calculation of the electronic ground state and of the Hellmann-Feynman forces after each time step are feasible for liquid noble and transition metals. This is possible with the use of Vanderbilt-type ``ultrasoft'' pseudopotentials and efficient conjugate-gradient techniques for the determination of the electronic ground state. Results for liquid copper and vanadium are presented.
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Cites
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Cited by
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
Kresse, G., & Furthmüller, J. (1996) · Physical Review B · doi:10.1103/physrevb.54.11169 · Cited by 123,652
Self-citationFrom 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
Self-citationThree-dimensional Dirac semimetal and quantum transport in Cd3As2
Wang, Z., Weng, H., Wu, Q., Dai, X., & Fang, Z. (2013) · Physical Review B · doi:10.1103/physrevb.88.125427 · Cited by 1,649
Topological crystalline insulators in the SnTe material class
Hsieh, T. H., Lin, H., Liu, J., Duan, W., Bansil, A., & Fu, L. (2012) · Nature Communications · doi:10.1038/ncomms1969 · Cited by 1,449
Observation of a three-dimensional topological Dirac semimetal phase in high-mobility Cd3As2
Neupane, M., Xu, S.-Y., Sankar, R., Alidoust, N., Bian, G., Liu, C., Belopolski, I., Chang, T.-R., Jeng, H.-T., Lin, H., et al. (2014) · Nature Communications · doi:10.1038/ncomms4786 · Cited by 1,399
Metadata
- Authors
- Kresse, G., & Hafner, J.
- Venue
- Physical Review B
- Publisher
- American Physical Society (APS)
- Published
- 1993-11-01
- Volume
- 48
- Issue
- 17
- Pages
- 13115-13118
- ISSN
- 0163-1829 (ISSN-L)
- 1095-3795
- OpenAlex
- W1968426044
- Cited by
- 8,359
- References
- 1
- FWCI
- 8.59
- Type
- journal article
- Language
- en
- Open access
- closed
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