Abstract

A Car-Parrinello-type first-principles molecular-dynamics approach capable of treating the partial occupancy of electronic states that occurs at the Fermi level in a metal is presented. The algorithms used to study metals are both simple and computationally efficient. We also discuss the connection between ordinary electronic-structure calculations and molecular-dynamics simulations as well as the role of Brillouin-zone sampling. This extension should be useful not only for metallic solids but also for solids that become metals in their liquid and/or amorphous phases.

Keywords

Brillouin zoneMolecular dynamicsElectronic structureChemical physicsStatistical physicsMaterials scienceSimple (philosophy)Amorphous metalAmorphous solidComputational chemistryPhysicsCondensed matter physicsChemistry

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Peter E. Blöchl

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Publication Info

Year
1989
Type
article
Volume
40
Issue
11
Pages
7985-7988
Citations
44
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Closed

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Gayanath Fernando, Guo-Xin Qian, M. Weinert et al. (1989). First-principles molecular dynamics for metals. Physical review. B, Condensed matter , 40 (11) , 7985-7988. https://doi.org/10.1103/physrevb.40.7985

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DOI
10.1103/physrevb.40.7985