Ab initio molecular dynamics for liquid metals.
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Summary
It is shown that the exact calculation of the electronic groundstate at each MD timestep is feasible using modern iterative matrix diagonalization algorithms and together with the use of ultrasoft pseudopotentials, ab initio MD simulations can be extended to open-shell transition metals with a high density of states at the Fermi-level.
- Type
- article
- Published
- 1995-12-02
- Cited by
- 32,077
- References
- 36
- OpenAlex
- https://openalex.org/W2054121315
- Semantic Scholar
- https://api.semanticscholar.org/CorpusID:12788520
Keywords
Ab initio, Molecular dynamics, Quenching (fluorescence), Materials science, Electronic structure
References
- Density-matrix electronic-structure method with linear system-size scaling.
- Ab initio molecular dynamics for open-shell transition metals.
- Structural modeling of transition-metal-metalloid glasses by use of tight-binding-bond forces.
- Efficient iteration scheme for self-consistent pseudopotential calculations
- Hybridized nearly-free-electron tight-binding-bond approach to interatomic forces in disordered transition-metal alloys. II. Modeling of metallic glasses.
- Solution of Schrödinger's equation for large systems.
- Ab initio molecular dynamics: Analytically continued energy functionals and insights into iterative solutions.
- Energy versus free-energy conservation in first-principles molecular dynamics.
- Optimized norm-conserving pseudopotentials
- Forces in Molecules
- A unified formulation of the constant temperature molecular dynamics methods
- First-principles molecular dynamics for metals.
- From Hamiltonians to Phase Diagrams
- Ab initio molecular-dynamics techniques extended to large-length-scale systems.
- Energy fluctuations induced by the Nosé thermostat.
- Amorphous silicon studied by ab initio molecular dynamics: Preparation, structure, and properties.
- Bonding and disorder in liquid silicon.
- Theory of ab initio molecular-dynamics calculations.
- Ab-initio molecular-dynamics of liquid and amorphous semiconductors
- Car-Parrinello molecular dynamics with Vanderbilt ultrasoft pseudopotentials.
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- Early chemistry in hot and dense nitromethane: molecular dynamics simulations.
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