Ab initiomolecular dynamics for liquid metals

1993/01/01 by G. Kresse, Georg Kresse, J. Hafner +1 · 57 citations
Earth and Planetary Sciences · Physics and Astronomy · #High-pressure geophysics and materials #Quantum, superfluid, helium dynamics #Spectroscopy and Quantum Chemical Studies

paper · doi:10.1103/physrevb.47.558

openalex publication_date 1993/01/01 · openalex created_date 2016/06/24 · openalex updated_date 2026/08/03

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.

Citations

• Self-Consistent Equations Including Exchange and Correlation Effects

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