Related papers: Generalized Gradient Approximation Made Thermal
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…
In the study of thermalization in finite isolated quantum systems, an inescapable issue is the definition of temperature. We examine and compare different possible ways of assigning temperatures to energies or equivalently to eigenstates in…
Fast estimation of the single-particle density matrix is key to many applications in quantum chemistry and condensed matter physics. The best numerical methods leverage the fact that the density matrix elements $f(H)_{ij}$ decay rapidly…
The theoretical prediction of the rates of nonradiative processes in molecules is fundamental to assess their emissive properties. In this context, global harmonic models have been widely used to simulate vibronic spectra as well as…
We present the microscopic kinetic theory of a homogeneous dilute Bose condensed gas in the generalized random phase approximation (GRPA), which satisfies the following requirements: 1) the mass, momentum and energy conservation laws; 2)…
In this paper we develop and compare different real-time methods to calculate spectral functions. These are classical-statistical simulations, the Gaussian state approximation (GSA), and the functional renormalization group (FRG) formulated…
We begin by introducing a class of conditional density estimators based on local polynomial techniques. The estimators are boundary adaptive and easy to implement. We then study the (pointwise and) uniform statistical properties of the…
We investigate a highly-nonlocal generalization of the Lindhard function, given by the jellium-with-gap model. We find a band-gap-dependent gradient expansion of the kinetic energy, which performs noticeably well for large atoms. Using the…
A complete understanding of a material requires both knowledge of the excited states as well as of the ground state. In particular, the low energy excitations are of utmost importance while studying the electronic, magnetic, dynamical, and…
For $\beta$-$\mathrm{Ga_2O_3}$ only little information exist concerning the thermal properties, especially the thermal conductivity $\lambda$. Here, the thermal conductivity is measured by applying the electrical 3$\omega$-method on…
The semilocal meta generalized gradient approximation (MGGA) for the exchange-correlation functional of Kohn-Sham (KS) density functional theory can yield accurate ground-state energies simultaneously for atoms, molecules, surfaces, and…
We assess the performance of recent density functionals for the exchange-correlation energy of a nonmolecular solid, by applying accurate calculations with the GAUSSIAN, BAND, and VASP codes to a test set of 24 solid metals and non-metals.…
In this work we explicitly calculate the thermal conductivity for a general bidimensional dilute gas of neutral molecules by solving Boltzmann's equation. Chapman-Enskog's method is used in order to analytically obtain this transport…
Parabolic partial differential equations (PDEs) and backward stochastic differential equations (BSDEs) have a wide range of applications. In particular, high-dimensional PDEs with gradient-dependent nonlinearities appear often in the…
A Feynman-Jensen version of the thermal variational principle is applied to hot gauge fields, Abelian as well as non-Abelian: scalar electrodynamics (without scalar self-coupling) and the gluon plasma. The perturbatively known self-energies…
Variational inference in probabilistic graphical models aims to approximate fundamental quantities such as marginal distributions and the partition function. Popular approaches are the Bethe approximation, tree-reweighted, and other types…
In comparison with the accurate data on the on-top electron density n(0) in the proton-embedded electron gas with the density parameter r_s in the range 1-12 obtained by diffusion Monte Carlo (DMC) simulations, we have successfully…
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…
The Generalized Gibbs Ensemble (GGE) is relevant to understand the thermalization of quantum systems with an infinite set of conserved charges. In this work, we analyze the GGE partition function of 2D Conformal Field Theories (CFTs) with a…
We adopt the frozen Gaussian approximation (FGA) for modeling seismic waves. The method belongs to the category of ray-based beam methods. It decomposes seismic wavefield into a set of Gaussian functions and propagates these Gaussian…