Related papers: Capturing thermal effects beyond the zero-temperat…
Finite temperature density functional theory requires representations for the internal energy, entropy, and free energy as functionals of the local density field. A central formal difficulty for an orbital-free representation is…
Time-dependent density functional theory continues to draw a large number of users in a wide range of fields exploring myriad applications involving electronic spectra and dynamics. Although in principle exact, the predictivity of the…
Effects of collective modes on thermoelectric properties of a charge density system is studied. We derive the temperature dependence of thermoelectric power and thermal conductivity by applying the linear response theory to Fr\"ohlich…
Effects of explicit temperature dependence in the exchange-correlation (XC) free-energy functional upon calculated properties of matter in the warm dense regime are investigated. The comparison is between the KSDT finite-temperature local…
The correct calculation of formation enthalpy is one of the enablers of ab-initio computational materials design. For several classes of systems (e.g. oxides) standard density functional theory produces incorrect values. Here we propose the…
We derive an exact representation of the exchange-correlation energy within density functional theory (DFT) which spawns a class of approximations leading to correct long-range asymptotic behavior. In what amounts to be the simplest…
We calculate the entropy in a trapped, resonantly interacting Fermi gas as a function of temperature for a wide range of magnetic fields between the BCS and Bose-Einstein condensation endpoints. This provides a basis for the important…
We investigate the construction of approximated exchange-correlation functionals by interpolating locally along the adiabatic connection between the weak- and the strong-coupling regimes, focussing on the effect of using approximate…
The process of deriving an interatomic potentials represents an attempt to integrate out the electronic degrees of freedom from the full quantum description of a condensed matter system. In practice it is the derivatives of the interatomic…
We investigate the nature of density-density correlations in a 1D gas of hard-core particles initially prepared at equilibrium (either at zero or finite temperature) on a semi-infinite line and subsequently let to expand into the other…
We study the finite-temperature thermodynamics of a unitary Fermi gas. The chemical potential, energy density and entropy are given analytically with the quasi-linear approximation. The ground state energy agrees with previous theoretical…
The uniform electron gas is a key model system in the description of matter, including dense plasmas and solid state systems. However, the simultaneous occurence of quantum, correlation, and thermal effects makes the theoretical description…
There is a well-established connection between the higher-derivative corrections to the black hole entropy and the black hole extremality bound. The particular combination of EFT coefficients $c_i$ that controls the mass shift at fixed…
The subject of this study is the exchange-correlation-energy functional of reduced density matrix functional theory. Approximations of this functional are tested by applying them to the homogeneous electron gas. We find that two…
This work explores the use of joint density-functional theory, a new form of density-functional theory for the ab initio description of electronic systems in thermodynamic equilibrium with a liquid environment, to describe electrochemical…
We extend the recently proposed thermally-assisted-occupation density functional theory (TAO-DFT) [J.-D. Chai, J. Chem. Phys. 136, 154104 (2012)] to generalized-gradient approximation (GGA) exchange-correlation density functionals. Relative…
We investigate the entanglement temperature of a small scale subsystem in low excited states by using holographic method. Especially, we study the entanglement entropy and entanglement temperature in higher derivative gravities which are…
A recently developed quasi two-dimensional exact-exchange formalism within the framework of Density Functional Theory has been applied to a strongly inhomogeneous interacting electron gas, and the results were compared with state-of-the-art…
We conduct a series of measurements on the thermodynamic properties of an optically-trapped strongly interacting Fermi gas, including the energy $E$, entropy $S$, and sound velocity $c$. Our model-independent measurements of $E$ and $S$…
Interpolating the exchange-correlation energy along the density-fixed adiabatic connection of density functional theory is a promising way to build approximations that are not biased towards the weakly correlated regime. These…