Physical Review Letters · 2012 · 61 citations · 24 references
Natural SciencesPhysicsComputational ChemistryCondensed Matter PhysicsMolecular PhysicsAb Initio MethodsCondensed Matter SimulationsInteratomic PotentialsMolecular DynamicsAb Initio CalculationsAb Initio Molecular DynamicsAb Initio SimulationsIon-ion InteractionsLocal Field CorrectionsLocal Field PotentialsNumerical ModelingWarm Dense Matter
The ion dynamics in warm dense matter were modeled by molecular dynamics simulations using an effective ion‑ion potential derived from ab initio calculations that combine a screened Coulomb term with a strong short‑range repulsion. Static or dynamic local field corrections fail to capture the data, whereas an extended Mermin approach, a hydrodynamic model, and the method of moments with local constraints can reproduce the numerical results, with the method of moments emerging as the most promising despite limited predictive power.
The dynamics of the ion structure in warm dense matter is determined by molecular dynamics simulations using an effective ion-ion potential. This potential is obtained from ab initio simulations and has a strong short-range repulsion added to a screened Coulomb potential. Models based on static or dynamic local field corrections are found to be insufficient to describe the data. An extended Mermin approach, a hydrodynamic model, and the method of moments with local constraints are capable of reproducing the numerical results but have rather limited predictive powers as they all need some numerical data as input. The method of moments is found to be the most promising.
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