Time-Dependent Thomas-Fermi Molecular Dynamics Simulations of Dense Plasmas

Jerome Daligault
Los Alamos National Laboratory
Theoretical Division

We describe the development of a modeling capability that will allow the calculation of truly dynamical and non-equilibrium properties of dense plasmas that are so far inaccessible with state-of-the-art (e.g., Quantum Molecular Dynamics, Path Integral Monte Carlo) simulation techniques.
The code solves an approximation of the time-dependent Kohn-Sham equations and is the direct extension to time-dependent conditions of the famous Thomas-Fermi approximation.
Electrons are described as a distribution function in phase-space that satisfies the requirements of quantum statistics and evolves according to a mean-field equation that is coupled to the classical ion dynamics.
The numerical solution of the coupled electron-ion dynamics amounts to the solution of a large set of Newton's equations, which are efficiently solved with the particle-particle particle-mesh technique.
In this talk, we will discuss the foundations of the approach, the numerical implementation and some important preliminary results.

Presentation (PDF File)

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