Abstract
A new, approximate method has been developed for computing total energies and forces for a variety of applications including molecular-dynamics simulations of covalent materials. The method is tight-binding-like and is founded on density-functional theory within the pseudopotential scheme. Slightly excited pseudo-atomic-orbitals are used to derive the tight-binding Hamiltonian matrix in real space. The method is used to find the electronic states and total energies for a variety of crystalline phases of Si and the ${\mathrm{Si}}_{2}$ molecule. Excellent agreement is found with experiment and other first-principles methods. As simple applications of the method, we perform a molecular-dynamics simulated-annealing study of the ${\mathrm{Si}}_{3}$ molecule to determine the ground-state configuration, and a molecular-dynamics simulation of the spectral density function of the ${\mathrm{Si}}_{2}$ molecule at high and low excitation levels.
Keywords
PseudopotentialTight bindingExcited stateHamiltonian (control theory)Molecular dynamicsHamiltonian matrixPhysicsDensity matrixAtomic orbitalMolecular physicsElectronic structureExcitationMaterials scienceAtomic physicsQuantum mechanicsEigenvalues and eigenvectors
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Publication Info
- Year
- 1989
- Type
- article
- Volume
- 40
- Issue
- 6
- Pages
- 3979-3995
- Citations
- 1493
- Access
- Closed
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Cite This
Otto F. Sankey,
David J. Niklewski
(1989).
<i>Ab initio</i>multicenter tight-binding model for molecular-dynamics simulations and other applications in covalent systems.
Physical review. B, Condensed matter
, 40
(6)
, 3979-3995.
https://doi.org/10.1103/physrevb.40.3979
Identifiers
- DOI
- 10.1103/physrevb.40.3979