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• W2079105963 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." @default.
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• W2079105963 date "1993-01-01" @default.
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• W2079105963 title "<i>Ab initio</i>molecular dynamics for liquid metals" @default.
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• W2079105963 doi "https://doi.org/10.1103/physrevb.47.558" @default.
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