Related papers: Gradient corrections to the exchange-correlation f…
We fit finite-temperature path integral Monte Carlo calculations of the exchange-correlation energy of the 3D finite-temperature homogeneous electron gas in the warm-dense regime (r_{s} = (3/4\pi n)^{1/3} a_{B}^{-1} < 40 and \Theta =…
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.…
Based on our derivation of finite temperature reduced density matrix functional theory and the discussion of the performance of its first-order functional this work presents several different correlation-energy functionals and applies them…
We examine the leading order semiclassical gradient corrections to the non-interacting kinetic energy density functional of a two dimensional Fermi gas by applying the extended Thomas-Fermi theory at finite temperature. We find a non-zero…
Density functional theory at finite temperatures often relies on the zero-temperature approximation, which uses a ground-state exchange-correlation functional with thermalized densities. This approach, however, neglects the explicit…
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…
Correlation effects of an electron gas in an external potential are derived using an Effective Action functional method. Corrections beyond the random phase approximation (RPA) are naturally incorporated by this method. The Effective Action…
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 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…
We perform calculations of the {3D} finite-temperature homogeneous electron gas (HEG) in the warm-dense regime ({r_{s} \equiv (3/4\pi n)^{1/3}a_{B}^{- 1} = 1.0- 40.0} and {\Theta \equiv T/T_{F} = 0.0625- 8.0}) using restricted path integral…
We present a finite-temperature extension of the retarded cumulant Green's function for calculations of exited-state and thermodynamic properties of electronic systems. The method incorporates a cumulant to leading order in the screened…
In a recent Letter [T.~Dornheim \textit{et al.}, Phys. Rev. Lett. \textbf{117}, 156403 (2016)], we presented the first \textit{ab initio} quantum Monte-Carlo (QMC) results of the warm dense electron gas in the thermodynamic limit. However,…
An alternative type of approximation for the exchange and correlation functional in density functional theory is proposed. This approximation depends on a variable $u$ that is able to detect inhomogeneities in the electron density $\rho$…
An exchange correlation energy functional involving fractional power of the one-body reduced density matrix [Phys. Rev. B {\bf 78}, 201103 (2008)] is applied to finite systems and to the homogeneous electron gas. The performance of the…
Precise calculations of dynamics in the homogeneous electron gas (jellium model) are of fundamental importance for design and characterization of new materials. We introduce a diagrammatic Monte Carlo technique based on algorithmic…
We calculate the free energy of the quantum uniform electron gas for temperatures from near zero to 100 times the Fermi energy, approaching the classical limit. An extension of the Vashista-Singwi theory to finite temperatures and…
From the static polarization function of electrons in the random phase approximation the quantum Bohm potential for the quantum hydrodynamic description of electrons, and the density gradient correction to the Thomas-Fermi free energy at a…
The new {\em ab initio} quantum path integral Monte Carlo approach has been developed and applied for the entropy difference calculations for the strongly coupled degenerated uniform electron gas (UEG), a well--known model of simple metals.…
Correlated systems at both zero and nonzero temperature are treated here from a novel angle using a functional method. This functional method is an extension of the usual effective potential method. Here, however the effective action is…
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…