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Ab initio molecular dynamics for d-electron systems: Liquid copper at 1500 K
Open accessAbstract
We show than an ab initio molecular-dynamics scheme based on Vanderbilt ultrasoft pseudopotentials and a plane-wave expansion for the electronic orbitals allows one to perform accurate calculations for large systems containing tightly bound d-electron states. We use a novel real-space double-grid technique to deal efficiently with the localized augmentation functions in the core region. We apply our scheme in a full molecular-dynamics simulation of liquid copper at a temperature of 1500 K and find structural and dynamical properties that are in excellent agreement with experimental data.
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Citations
Cites
Self-interaction correction to density-functional approximations for many-electron systems
Perdew, J. P., & Zunger, A. (1981) · Physical Review B · doi:10.1103/physrevb.23.5048 · Cited by 20,887
Cited by
An ab initio study of adsorption of alanine on the chiral calcite surface
Asthagiri, A., & Hazen, R. M. (2007) · Molecular Simulation · doi:10.1080/08927020601155485 · Cited by 36
Metadata
- Authors
- Pasquarello, A., Laasonen, K., Car, R., Lee, C., & Vanderbilt, D.
- Venue
- Physical Review Letters
- Publisher
- American Physical Society (APS)
- Published
- 1992-09-28
- Volume
- 69
- Issue
- 13
- Pages
- 1982-1985
- ISSN
- 0031-9007 (ISSN-L)
- OpenAlex
- W2017471394
- Cited by
- 358
- References
- 1
- FWCI
- 39.28
- Type
- journal article
- Language
- en
- Open access
- bronze
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- CoChat. (2026). Citation check: Ab initio molecular dynamics for d-electron systems: Liquid copper at 1500 K. https://app.cochat.ai/papers/10.1103/physrevlett.69.1982
- The paper
- Pasquarello, A., Laasonen, K., Car, R., Lee, C., & Vanderbilt, D. (1992). Ab initio molecular dynamics for d-electron systems: Liquid copper at 1500 K. Physical Review Letters. https://doi.org/10.1103/physrevlett.69.1982
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Bibliographic data: Semantic Scholar, OpenAlex, Crossref.
Contains information from the Semantic Scholar Academic Graph Datasets, made available under the ODC Attribution License (ODC-BY 1.0).
Semantic Scholar’s data is described in: Kinney, R., et al. (2023). The Semantic Scholar Open Data Platform. arXiv:2301.10140.
