Theory Department
Max Planck Institute of Microstructure Physics
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Cangi, A., Pribram-Jones, A.

Efficient formalism for warm dense matter simulations
Physical Review B 92, (16),pp 16113(R)/1-5 (2015)
Simulation of warm dense matter requires computational methods that capture both quantum and classical behavior efficiently under high-temperature, high-density conditions. Currently, density functional theory molecular dynamics is used to model electrons and ions, but this method's computational cost skyrockets as temperatures and densities increase. We propose finite-temperature potential functional theory as an in-principle-exact alternative that suffers no such drawback. We derive an orbital-free energy approximation through a coupling-constant formalism. Our density approximation and its associated free energy approximation demonstrate the mothod's accuracy and efficiency.

TH-2015-47