First-principles molecular dynamics for metals
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 pr...
Publications
2 shownFractional occupations and density-functional energies and forces
The explicit inclusion of fractional occupation numbers in density-functional calculations is shown to require an additional term to make the energy functional variational. The ...
Frequent Co-Authors
Researcher Info
- h-index
- 2
- Publications
- 2
- Citations
- 346
- Institution
- Brookhaven National Laboratory
External Links
Identifiers
- ORCID
- 0000-0002-2263-2960
Impact Metrics
h-index
2
h-index: Number of publications with at least h citations each.