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Ab initio molecular dynamics for liquid metals
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.
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Metadata
- Authors
- Kresse, G., & Hafner, J.
- Venue
- Physical Review B
- Publisher
- American Physical Society (APS)
- Published
- 1993-01-01
- Volume
- 47
- Issue
- 1
- Pages
- 558-561
- ISSN
- 0163-1829 (ISSN-L)
- 1095-3795
- OpenAlex
- W2079105963
- Cited by
- 45,727
- References
- 1
- FWCI
- 39.66
- Type
- journal article
- Language
- en
- Open access
- closed
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