Bypassing the malfunction junction in warm dense matter simulations

Abstract

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 free energy approximation through a coupling-constant formalism. Our density approximation and its associated free energy approximation demonstrate the method's accuracy and efficiency.

References in corpus (6)

• Non-empirical Generalized Gradient Approximation Free Energy Functional for Orbital-free Simulations
• Self-averaging stochastic Kohn-Sham density functional theory
• Electronic structure via potential functional approximations
• Leading corrections to local approximations
• Potential functionals versus density functionals
• Closed-Orbit Theory of Spatial Density Oscillations in Finite Fermion Systems

Cited by in corpus (9)

• Electronic Density Response of Warm Dense Matter
• Stochastic Density Functional Theory at Finite Temperatures
• SQDFT: Spectral Quadrature method for large-scale parallel $\mathcal{O}(N)$ Kohn-Sham calculations at high temperature
• Pair potentials for warm dense matter and their application to x-ray Thomson scattering in aluminum and beryllium
• A critical assessment of models of pair-interactions and screening used in analyzing recent warm-dense matter (WDM) experiments
• Leading corrections to local approximations II (with turning points)
• Deriving approximate functionals with asymptotics
• Real-space density kernel method for Kohn-Sham density functional theory calculations at high temperature
• Thermal stitching: Extending the reach of quantum fermion solvers