Current Issues in Finite-T Density-Functional Theory and Warm-Correlated Matter

@article{Dharmawardana2016CurrentII,
title={Current Issues in Finite-T Density-Functional Theory and Warm-Correlated Matter},
author={M. W. Chandre Dharma-wardana},
journal={Comput.},
year={2016},
volume={4},
pages={16}
}
Finite-temperature DFT has become of topical interest, partly due to the increasing ability to create novel states of warm-correlated matter (WCM). Subclasses of WCM are Warm-dense matter (WDM), ultra-fast matter (UFM), and high-energy density matter (HEDM), containing electyrons (e) and ions (i). Strong e-e, i-i and e-i correlation effects and partial degeneracies are found in these systems where the electron temperature $T_e$ is comparable to the electron Fermi energy. The ion subsystem may…
34 Citations

Figures from this paper

• Environmental Science
Physical review. E
• 2022
Accurate equations of state (EOS) and plasma transport properties are essential for numerical simulations of warm dense matter encountered in many high-energy-density situations. Molecular dynamics
Recent theories of hot-electron relaxation in dense hydrogen or deuterium are examined in the light of recent molecular-dynamics simulations as well as various theoretical developments within the
The HNC exchange-correlation free energies obtained through the coupling-constant integration show reasonable agreements with earlier results including the PIMC-based fitting over the whole fluid region at finite degeneracies in the paramagnetic state, but a systematic difference is observed in the ferromagnetic state.
• Physics
Physical review. E
• 2018
Analyzing the van Hove function, it is found that ion-ion correlations vanish in a time significantly smaller than the electron-ion relaxation time so that dynamical properties have a physical meaning for the quasiequilibrium state.
This contribution discusses challenges in modeling of formation of the warm dense matter (WDM) state in solids exposed to femtosecond X-ray free-electron laser pulses. It is based upon our previously
• Physics
Physical Review B
• 2021
The description of electronic exchange-correlation effects is of paramount importance for many applications in physics, chemistry, and beyond. In a recent paper, Dornheim et al. [Phys. Rev. Lett.
• Physics, Chemistry
Physical review letters
• 2016
Extensive new QMC results for up to N=1000 electrons enable us to compute the potential energy V and the exchange-correlation free energy F_{xc} of the macroscopic electron gas with an unprecedented accuracy.
• Physics
• 2017
Warm dense matter is one of the most active frontiers in plasma physics due to its relevance for dense astrophysical objects and for novel laboratory experiments in which matter is being strongly
• Physics
• 2017
The uniform electron gas is a key model system in the description of matter, including dense plasmas and solid‐state systems. However, the simultaneous occurrence of quantum, correlation, and thermal
An accurate expression for the exchange‐correlation free energy fxc of homogeneous electron fluids at finite temperatures is presented on the basis of Singwi–Tosi–Land–Sjölander (STLS) approximation.

References

SHOWING 1-10 OF 83 REFERENCES

The exchange and correlation $E_{xc}$ of strongly correlated electrons in 2D layers of finite width are studied as a function of the density parameter $r_s$, spin-polarization $\zeta$ and the
The advent of short-pulse lasers, nanotechnology, as well as shock-wave techniques have created new states of matter (e.g., warm dense matter) that call for new theoretical tools. Ion correlations,
• Chemistry
• 2015
We develop ion‐ion pair potentials for Al, Na and K for densities and temperatures relevant to the warm‐densematter (WDM) regime. Furthermore, we emphasize non‐equilibrium states where the ion
• Physics
• 2004
The two-dimensional electron system (2DES) in $\mathrm{Si}$ metal-oxide field-effect transistors consists of two distinct electron fluids interacting with each other. We calculate the total energy as
• M. Dharma-wardana
• Physics
Physical review. E, Statistical, nonlinear, and soft matter physics
• 2012
Pair potentials for shock-heated WDM show that phonon hardening would not occur in most such systems, and define meaningful quasiequilibrium static transport coefficients consistent with the dynamic values.
• Physics
• 1982
The density-functional theory (DFT) for a system of ions and electrons having overall charge neutrality is presented. For a given temperature and free-electron density, the theory self-consistently
• Physics
• 2014
Carsten A. Ullrich, Time-dependent density-functional theory: features and challenges, with a special view on matter under extreme conditions.- Aurora Pribram-Jones, Stefano Pittalis, E.K.U. Gross,
The advent of the Hohenberg-Kohn theorem in 1964, its extension to finite-T, Kohn-Sham theory, and relativistic extensions provide the well-established formalism of density-functional theory (DFT).
• Physics
Physical review letters
• 2015
Novel first-principles configuration path integral Monte Carlo results for electrons for r_{s}≤4 are presented and quantum statistical data within the e^{4} approximation are presented that are in good agreement with the simulations at small to moderate r_s.
• Physics
Physical review letters
• 2016
These calculations confirm the accuracy of the configuration path-integral Monte Carlo results available at high density and bridge the gap to lower densities, providing trustworthy data in the regime typical of planetary interiors and solids subject to laser irradiation.