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.
Keywords
Ab initioGround stateMolecular dynamicsOpen shellMaterials scienceQuantumVanadiumElectronic structureTransition metalAtomic physicsPhysicsCondensed matter physicsQuantum mechanicsChemistry
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Publication Info
- Year
- 1993
- Type
- article
- Volume
- 48
- Issue
- 17
- Pages
- 13115-13118
- Citations
- 7803
- Access
- Closed
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Cite This
Georg Kresse,
J. Häfner
(1993).
<i>Ab initio</i>molecular dynamics for open-shell transition metals.
Physical review. B, Condensed matter
, 48
(17)
, 13115-13118.
https://doi.org/10.1103/physrevb.48.13115
Identifiers
- DOI
- 10.1103/physrevb.48.13115