First-principles molecular dynamics for metals.
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Summary
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.
- Type
- article
- Published
- 1989-10-15
- Cited by
- 21
- References
- 0
- OpenAlex
- https://openalex.org/W2017927413
- Semantic Scholar
- https://api.semanticscholar.org/CorpusID:34283079
Keywords
Brillouin zone, Molecular dynamics, Electronic structure, Chemical physics, Statistical physics
References
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- Ab initio molecular dynamics with a finite-temperature density functional
- First Principles Molecular Dynamics Studies of Liquid and Solid Sodium
- Metallic Car–Parrinello Dynamics
- Ab initio molecular dynamics for liquid metals.
- Born-Oppenheimer dynamics using density-functional theory: Equilibrium and fragmentation of small sodium clusters
- A Second-Variational Prediction Operator for Fast Convergence in Self-Consistent Electronic-Structure Calculations
- Fully numerical calculations on atoms with fractional occupations and range-separated exchange functionals
- Ab initio investigation of the temperature-dependent elastic properties of Bi, Te and Cu
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- Electronic Structure Calculations
- Ab-Initio Molecular Dynamics: Principles and Practical Implementation
- Finite difference methods for ab initio electronic structure and quantum transport calculations of nanostructures
- Quantum Mechanical Calculations of Chemical Interactions on Transition Metal Surfaces
- First-principles Molecular Dynamics
- First Principles Molecular Dynamics with Variable Cell Shape
- Density-Functional Molecular Dynamics Calculations for Defects in Si and Al
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