Related papers: Generalized Gradient Approximation Made Thermal
Density functional calculations of Rydberg excited states up to high energy are carried out for several molecules using an approach where the orbitals are variationally optimized by converging on saddle points on the electronic energy…
We test the Coulomb exchange and correlation energy density functionals of electron systems for atomic nuclei in the local density approximation (LDA) and the generalized gradient approximation (GGA). For the exchange Coulomb energies, it…
A simple, novel, non-empirical, constraint-based orbital-free generalized gradient approximation (GGA) non-interacting kinetic energy density functional is presented along with illustrative applications. The innovation is adaptation of…
In non-interacting isolated quantum systems out of equilibrium, local subsystems typically relax to non-thermal stationary states. In the standard framework, information on the rest of the system is discarded, and such states are described…
Estimating the temperature field of a building envelope could be a time-consuming task. The use of a reduced-order method is then proposed: the Proper Generalized Decomposition method. The solution of the transient heat equation is then…
We present a study of the equilibrium properties of $sp$-bonded solids within the pseudopotential approach, employing recently proposed generalized gradient approximation (GGA) exchange correlation functionals. We analyze the effects of the…
The suppression of high-$p_\perp$ particles is one of the main signatures of parton energy loss during its passing through the QGP medium, and is reasonably reproduced by different theoretical models. However, a decisive test of the…
The high-pressure and high-temperature thermodynamic properties of iridium are studied using density functional theory in combination with the quasi-harmonic approximation, where both the contributions to the free energy of phonons and of…
For orbital-free {\it ab initio} molecular dynamics, especially on systems in extreme thermodynamic conditions, we provide the first pseudo-potential-adapted generalized gradient approximation (GGA) functional for the non-interacting free…
We apply the Projected Gross-Pitaevskii equation (PGPE) formalism to the experimental problem of the shift in critical temperature $T_c$ of a harmonically confined Bose gas as reported in Gerbier \emph{et al.} [Phys. Rev. Lett. \textbf{92},…
Semilocal density functionals for the exchange-correlation energy are needed for large electronic systems. The Tao-Perdew-Staroverov-Scuseria (TPSS) meta-generalized gradient approximation (meta-GGA) is semilocal and usefully accurate, but…
In this contribution we assess the performance of two different exchange-correlation functionals in the first-principle prediction of the lattice thermal conductivity of bulk semiconductors, namely the local density approximation (LDA) and…
We study the uniform electron gas with a gap model in the context of density functional theory. Based on this analysis, we construct two local gap models that realize generalized gradient approximation (GGA) correlation functionals…
It is proposed to use the pinch technique (PT) to obtain the gauge-independent thermal $\beta$ function in a hot Yang-Mills gas. Calculations of the thermal $\beta$ function are performed at one-loop level in four different gauges, (i) the…
We construct a Laplacian-level meta-generalized gradient approximation (meta-GGA) for the non-interacting (Kohn-Sham orbital) positive kinetic energy density $\tau$ of an electronic ground state of density $n$. This meta-GGA is designed to…
We perform the self-consistent Skyrme Hartree-Fock calculation with the Coulomb exchange functional in the form of generalized gradient approximation (GGA). It is found that the Perdew-Burke-Ernzerhof GGA (PBE-GGA) Coulomb exchange…
Macroscopic thermodynamics, via the weak coupling approximation, assumes that the equi?librium properties of a system are not affected by interactions with its environment. However, this assumption may not hold for quantum systems, where…
We revisit the two derivations of the PBE correlation functional: The real-space cut-off of the exchange-correlation hole and the imposition of exact conditions. These differ in the Lieb-Simon limit, exemplified by the scaling of neutral…
In this paper we propose a generalization of a class of Gaussian Semiparametric Estimators (GSE) of the fractional differencing parameter for long-range dependent multivariate time series. We generalize a known GSE-type estimator by…
It is proposed to use the pinch technique (PT) to obtain the gauge-independent thermal $\beta$ function $\beta_T$ in a hot Yang-Mills gas. Calculations of the thermal $\beta$ function are performed at one-loop level in four different…