Related papers: Generalized Gradient Approximation Made Thermal
Functionals of the meta-generalized gradient approximation (MGGA) are nowadays widely used in chemistry and solid-state physics for the simulation of electronic systems like molecules, solids, or surfaces. Due to their dependency on the…
We investigate the applicability of finite temperature random phase approximation (RPA) using a solvable Lipkin model. We show that the finite temperature RPA reproduces reasonably well the temperature dependence of total strength, both for…
It has long been puzzling regarding the mechanism behind the nonlinearity of lattice thermal expansion at low temperatures despite modeling considerations from various perspectives in classical or quantum approximations. An analytical…
We reconsider the non-equilibrium dynamics of closed quantum systems. In particular we focus on the thermalization of integrable systems. Here we show how the generalized Gibbs Ensemble (GGE) can be constructed as the best approximation to…
We numerically study thermodynamic and structural properties of the one-component Gaussian core model (GCM) at very high densities. The solid-fluid phase boundary is carefully determined. We find that the density dependence of both the…
A generalization of the thermodynamic uncertainty relations is proposed. It is done by introducing of an additional term proportional to the interior energy into the standard thermodynamic uncertainty relation that leads to existence of the…
Nonlocal thermal transport is generally described by the Peierls-Boltzmann transport equation (PBE). However, solving the PBE for a general space-time dependent problem remains a challenging task due to the high dimensionality of the…
Smooth, highly accurate analytical representations of Fermi-Dirac (FD) integral combinations important in free-energy density functional calculations are presented. Specific forms include those that occur in the local density approximation…
We consider the problem of estimating a temperature-dependent thermal conductivity model (curve) from temperature measurements. We apply a Bayesian estimation approach that takes into account measurement errors and limited prior information…
Passive radiative cooling toward the sky is a developing technology for adaptation in hot climates. Previous calculations of cooling performance have generally used uniform atmospheric models that assume a single sky temperature and…
We use the Bethe approximation to calculate the critical temperature for the transition from a paramagnetic to a glassy phase in spin-glass models on real-world graphs. Our criterion is based on the marginal stability of the minimum of the…
In this paper we propose and study a general class of Gaussian Semiparametric Estimators (GSE) of the fractional differencing parameter in the context of long-range dependent multivariate time series. We establish large sample properties of…
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 assess the validity of various exchange-correlation functionals for computing the structural, vibrational, dielectric, and thermodynamical properties of materials in the framework of density-functional perturbation theory (DFPT). We…
Very recently, first-principle technique of full-potential linearized augmented plane-wave method, by using for exchange-correlation potential the generalized gradient approximation (GGA), was employed for the study of the lead chalcogenide…
We investigate properties of the entropy density related to a generalized extensive statistics and derive the thermodynamic Bethe ansatz equation for a system of relativistic particles obeying such a statistics. We investigate the conformal…
Lattice thermal conductivity of Cu$_2$O was studied using ab initio density functional methods. The performance of generalized gradient approximation, GGA-PBE, and PBE0 exchange-correlation functionals was compared for various electronic…
The thermal properties of bulk copper are investigated by performing ab initio DFT and DFPT calculations and using the quasiharmonic approximation for the free energy. Using both the LDA and the GGA for the exchange-correlation potential,…
We introduce a time-dependent projected Gross-Pitaevskii equation to describe a partially condensed homogeneous Bose gas, and find that this equation will evolve randomised initial wave functions to equilibrium. We compare our numerical…
A Gribov-type dispersion relation is treated as an effective description of interacting gluons forming a hot medium. Temperature dependence of the Gribov parameter is determined from the fit to the lattice Yang-Mills results describing…