http://arxiv.org/abs/1602.04734

Finite-temperature DFT has become of topical interest, partly due to the increasing ability to create novel states of warm-correlated matter (WCM). Warm-dense matter (WDM), ultra-fast matter (UFM), and high-energy density matter (HEDM) may all be regard as subclasses of WCM. Strong electron-electron, ion-ion and electron-ion correlation effects and partial degeneracies are found in these systems where the electron temperature $T_e$ is comparable to the electron Fermi energy $E_F$. Thus many electrons are in continuum states which are partially occupied. The ion subsystem may be solid, liquid or plasma, with many states of ionization with ionic charge $Z_j$. Quasi-equilibria with the ion temperature $T_i\ne T_e$ are common. The ion subsystem in WCM can no longer be treated as a passive “external potential”, as is customary in $T=0$ density functional theory (DFT) dominated by solid-state theory or quantum chemistry. Hohenberg-Kohn-Mermin theory can be adapted for treating these systems if suitable finite-$T$ exchange-correlation functionals can be constructed. They are functionals of both the one-body electron density $n_e$ and the one-body ion densities $\rho_j$. Here $j$ counts many species of nuclei or charge states. Many basic questions arise in trying to implement DFT for WCM. In this review current developments and concerns in finite-$T$ DFT, especially in the context of non-relativistic warm-dense matter and ultra-fast matter will be presented.

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M. Dharma-wardana
Tue, 16 Feb 16
57/71

Comments: Presented at the DFT16 meeting in Debrecen, Hungary, September 2015, held on the 50th anniversary of Kohn-Sham Theory, 9 pages, 3 figures