Related papers: Capturing thermal effects beyond the zero-temperat…
Entropy is a quantity for counting physical degrees of freedom in a system. At a finite temperature, one can use thermal entropy to study thermodynamical properties. At zero temperature, entanglement entropy is expected to provide a…
Fluctuations in conjugate thermodynamic variables are studied using the cross-correlation function. A new procedure is given enabling the derivation of fluctuation formulas for a system in equilibrium. Specifically, the cross-correlation…
We numerically determine the entropy for heat-conducting states, which is connected to the so-called excess heat considered as a basic quantity for steady-state thermodynamics in nonequilibrium. We adopt an efficient method to estimate the…
We construct the complementary short-range correlation relativistic local-density-approximation functional to be used in relativistic range-separated density-functional theory based on a Dirac-Coulomb Hamiltonian in the no-pair…
By numerically exact calculations of spin-1/2 antiferromagnetic Heisenberg models on small clusters, we demonstrate that quantum entanglement between subsystems $A$ and $B$ in a pure ground state of a whole system $A+B$ can induce thermal…
In this study we develop a mathematical model that describe the behavior of electromagnetic fields and heat transfer in closed electrical contacts that arises when instantaneous explosion of the micro-asperity which involves vaporization…
The particle-hole interaction problem is longstanding within time-dependent density functional theory (TDDFT) and leads to extreme errors in the prediction of K-edge X-ray absorption spectra (XAS). We derive a linear-response formalism that…
The electrocaloric effect (ECE), i.e., the reversible temperature change due to the adiabatic variation of the electric field, is of great interest due to its potential technological applications. Based on entropy arguments, we present a…
Many methods for computing electronic correlation effects at finite temperature are related to many-body perturbation theory in the grand-canonical ensemble. In most applications, however, the average number of electrons is known rather…
Using time-dependent current-density functional theory, we derive analytically the dynamical exchange-correlation correction to the DC conductance of nanoscale junctions. The correction pertains to the conductance calculated in the…
We present a discussion of the linear thermoelectric response of an interacting electron gas in a quantizing magnetic field. Boundary currents can carry a significant fraction of the net current passing through the system. We derive general…
Realizing the potential for predictive density functional calculations of matter under extreme conditions depends crucially upon having an exchange-correlation (XC) free energy functional accurate over a wide range of state conditions.…
An exchange-correlation energy functional $ E_{\mathrm xc} $ and the resultant exchange-correlation potential $ v_{\mathrm xc}({\bf r}) $ in density-functional theory are proposed using orbital-dependent coupling-constant-averaged pair…
In a recent Letter, Dornheim et al. [PRL 125, 085001 (2020)] have investigated the nonlinear density response of the uniform electron gas in the warm dense matter regime. More specifically, they have studied the cubic response function at…
Understanding the properties of warm dense hydrogen is of key importance for the modeling of compact astrophysical objects and to understand and further optimize inertial confinement fusion (ICF) applications. The work horse of warm dense…
We use density functional molecular dynamics (DFT-MD) to study the effect of finite temperature exchange-correlation (xc) in Hydrogen. Using the Kohn-Sham approach, the xc energy of the system, $E_{xc}(r_{s})$ is replaced by the xc free…
An accurate analytical parametrization for the exchange-correlation free energy of the homogeneous electron gas, including interpolation for partial spin-polarization, is derived via thermodynamic analysis of recent restricted path integral…
In this paper we investigate the effect of strong electronic interactions on the thermoelectric properties of a simple generic system, consisting of a single correlated layer sandwiched between two metallic leads. Results will be given for…
Solid-state cooling based on i-caloric effects may be an alternative to conventional vapor-compression refrigeration systems. The adiabatic temperature change ($\Delta T_{S}$) is one of the parameters that characterize the i-caloric…
From a simplified version of the mathematical structure of the strong coupling limit of the exact exchange-correlation functional, we construct an approximation for the electronic repulsion energy at physical coupling strength, which is…