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Keyword: adiabaticity ×Clear all

2 claims from 1 paper

1. Engineering › Thermodynamic and Structural Properties of Metals and Alloys

   Ab initio molecular dynamics for liquid metals

   Kresse and Häfner · Physical review. B, Condensed matter · 1993

   The paper presents ab initio molecular dynamics for metals that finds the electronic ground state and forces at every step, giving control of adiabaticity and simulations over several picoseconds.

   Unchecked2 claims
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   1. UncheckedRecomputing the electronic ground state at each step avoids instabilities that affect metal simulations using fictitious electron dynamics, the paper says.“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.”
   2. UncheckedThe authors' method for quantum-mechanical simulation of liquid metals controls adiabaticity exactly and can run simulations lasting several picoseconds.“This method gives perfect control of the adiabaticity and allows us to perform simulations over several picoseconds.”