Related papers: Capturing thermal effects beyond the zero-temperat…
Using the newly introduced theory of finite-temperature reduced density matrix functional theory, we apply the first-order approximation to the homogeneous electron gas. We consider both collinear spin states as well as symmetry broken…
Density functional theory is the standard theory for computing the electronic structure of materials, which is based on a functional that maps the electron density to the energy. However, a rigorous form of the functional is not known and…
The leading asymptotic large-scale behaviour of the spatially bipartite entanglement entropy (EE) of the free Fermi gas infinitely extended in multidimensional Euclidean space at zero absolute temperature, T=0, is by now well understood.…
A generalized adiabatic connection for ensembles (GACE) is presented. In contrast to the traditional adiabatic connection formulation, both ensemble weights and interaction strength can vary along a GACE path while the ensemble density is…
We study finite-temperature properties of strongly interacting fermions in the honeycomb lattice using numerical linked-cluster expansions and determinantal quantum Monte Carlo simulations. We analyze a number of thermodynamic quantities,…
Specific heat and entropy are relevant thermodynamic properties, which may be used as macroscopic probes to microscopic properties of materials under ambient conditions and under high applied fields. However, the measurement of specific…
Exact-exchange energy density and energy density of a semilocal density functional approximation are two key ingredients for modeling the static correlation, a strongly nonlocal functional of the density, through a local hybrid functional.…
We investigate experimentally the entropy transfer between two distinguishable atomic quantum gases at ultralow temperatures. Exploiting a species-selective trapping potential, we are able to control the entropy of one target gas in…
While the variational principle for excited-state energies leads to a route to obtaining excited-state densities from time-dependent density functional theory, relatively little attention has been paid to the quality of the resulting…
The entropy of the two-dimensional $t$-$J$ model is investigated using its 12th order high temperature series. A direct Pad\'{e} extrapolation of the entropy series doesn't converge well for temperatures below $T\sim J$. The series…
Over the years, several schemes have been proposed to describe multireference systems with Kohn-Sham Density Functional Theory. Problematic is the combination of two aspects: the Kohn-Sham reference wavefunction is usually taken to be a…
The density-functional (DF) theory provides a simple method for calculating the properties of an interacting system under an external potential by associating it with a corresponding non-interacting system. Here, we find some relations in…
Many recent applications of time-dependent density functional theory begin in an initially excited state, and propagate it using an adiabatic approximation for the exchange-correlation potential. This however inserts the excited-state…
We consider a question motivated by the third law of thermodynamics: can there be a local temperature arbitrarily close to absolute zero in a nonequilibrium quantum system? We consider nanoscale quantum conductors with the source reservoir…
We develop finite temperature theory for a trapped dipolar Bose gas including thermal exchange interactions. Previous treatments neglected these, difficult to compute, terms. We present a methodology for numerically evaluating the thermal…
It is argued that a typical many body energy eigenstate has a well defined thermodynamic entropy and that individual eigenstates possess thermodynamic characteristics analogous to those of generic isolated systems. We examine large systems…
We investigate nonlinear thermal transport properties of a single interacting quantum dot with two energy levels tunnel-coupled to two electrodes using nonequilibrium Green function method and Hartree-Fock decoupling approximation. In the…
We present a comprehensive investigation of the electrical and thermal conductivity of iron under high pressures at ambient temperature, employing the real-time formulation of time-dependent density functional theory (RT-TDDFT).…
An exchange energy functional is proposed and tested for obtaining a class of excited-state energies using density functional formalism. The functional is the excited-state counterpart of the local-density approximation functional for the…
We introduce an algorithmic model of heat conduction, the thermodynamic graph. The thermodynamic graph is analogous to meshes in the finite difference method in the sense that the calculation of temperature is carried out at the vertices of…