Abstract
We present ab initio quantum-mechanical molecular-dynamics calculations based on the calculation of the electronic ground state and of the Hellmann-Feynman forces in the local-density approximation at each molecular-dynamics step. This is possible using conjugate-gradient techniques for energy minimization, and predicting the wave functions for new ionic positions using subspace alignment. This approach avoids the instabilities inherent in quantum-mechanical molecular-dynamics calculations for metals based on the use of a fictitious Newtonian dynamics for the electronic degrees of freedom. This method gives perfect control of the adiabaticity and allows us to perform simulations over several picoseconds.
Keywords
Degrees of freedom (physics and chemistry)Molecular dynamicsAb initioPhysicsQuantumElectronic structureQuantum dynamicsGround stateAb initio quantum chemistry methodsWave functionPicosecondPotential energyClassical mechanicsQuantum mechanicsMolecule
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Publication Info
- Year
- 1993
- Type
- article
- Volume
- 47
- Issue
- 1
- Pages
- 558-561
- Citations
- 42679
- Access
- Closed
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Cite This
Georg Kresse,
J. Häfner
(1993).
<i>Ab initio</i>molecular dynamics for liquid metals.
Physical review. B, Condensed matter
, 47
(1)
, 558-561.
https://doi.org/10.1103/physrevb.47.558
Identifiers
- DOI
- 10.1103/physrevb.47.558