Dissipative time dependent density functional theory

TL;DR

This paper develops a dissipative time-dependent density functional theory incorporating temperature effects and irreversible dynamics, using a nonlinear diffusion equation and an improved Kohn-Sham approach for electron gas evolution.

Contribution

It introduces a novel dissipative framework for time-dependent density functional theory that accounts for thermodynamic and irreversible processes in electron gases.

Findings

Formulation of a nonlinear diffusion equation for electron gas dynamics

Introduction of a dissipative Kohn-Sham equation with improved kinetic functional

Enhanced modeling of non-equilibrium thermodynamic evolution

Abstract

The simplest density functional theory due to Thomas, Fermi, Dirac and Weizsacker is employed to describe the non-equilibrium thermodynamic evolution of an electron gas. The temperature effect is introduced via the Fermi-Dirac entropy, while the irreversible dynamics is described by a nonlinear diffusion equation. A dissipative Kohn-Sham equation is also proposed, which improves the Thomas-Fermi-Weizsacker kinetic functional.