Kinetic Theory for Matter Under Extreme Conditions

TL;DR

This paper develops a theoretical framework combining kinetic theory and density functional theory to accurately calculate dynamical properties of matter under extreme conditions, addressing limitations of existing models.

Contribution

It introduces a method to derive the Kubo-Greenwood model from exact short time dynamics, providing a clearer theoretical foundation and correction mechanisms.

Findings

Exact short time dynamics for single electron in ion configurations

Effective ion-electron interaction determined from DFT

Calculated dynamic structure, response, and conductivity functions

Abstract

The calculation of dynamical properties for matter under extreme conditions is a challenging task. The popular Kubo-Greenwood model exploits elements from equilibrium density functional theory (DFT) that allow a detailed treatment of electron correlations, but its origin is largely phenomenological; traditional kinetic theories have a more secure foundation but are limited to weak ion-electron interactions. The objective here is to show how a combination of the two evolves naturally from an exact short time limit for the generator of the effective single electron dynamics governing time correlation functions. This provides a theoretical context for the current DFT-related approach, the Kubo-Greenwood model, while showing the nature of its corrections. The method is to calculate the exact short time dynamics in the single electron subspace, for a given configuration of the ions. This differs from the usual kinetic theory approach in which an average over the ions is performed as well. In this way the effective ion-electron interaction is treated exactly and shown to be determined from DFT. The correlation functions have the random phase approximation for an inhomogeneous system, but with renormalized ion-electron and electron-electron potentials. The dynamic structure function, density response function, and electrical conductivity are calculated as examples. The static local field corrections in the dielectric function are identified in this way. The current analysis is limited to semi-classical electrons (quantum statistical potentials), so important quantum conditions are excluded. However, a quantization of the kinetic theory is identified for broader application while awaiting its detailed derivation.