Related papers: Generalized Gradient Approximation Made Thermal
Temperature of a finite-sized system fluctuates due to the thermal fluctuations. However, a systematic mathematical framework for measuring or estimating the temperature is still underdeveloped. Here, we incorporate the estimation theory in…
We analyze the methodology and the performance of subsystem density functional theory (DFT) with meta-generalized gradient approximation (meta-GGA) exchange-correlation functionals for non-bonded systems. Meta-GGA functionals depend on the…
To compute and analyze vibrationally resolved electronic spectra at zero temperature, we have recently implemented the on-the-fly ab initio extended thawed Gaussian approximation [A. Patoz et al., J. Phys. Chem. Lett. 9, 2367 (2018)], which…
The mean-field properties of finite-temperature Bose-Einstein gases confined in spherically symmetric harmonic traps are surveyed numerically. The solutions of the Gross-Pitaevskii (GP) and Hartree-Fock-Bogoliubov (HFB) equations for the…
We have carried out extensive low-temperature (1.5 to 10 K) measurements of the critical field, $H_c$, for the element Pb up to a pressure of $P=1.2$ GPa. From this data the electronic entropy, specific heat, thermal expansion coefficient…
In this paper the temperature dependence of the $SU(3)$--gluodynamics bulk viscosity is studied within lattice simulations. To carry out this study we measure the correlation function of the trace of the energy-momentum tensor for a set of…
We study the numerical solution of the time-dependent Gross-Pitaevskii equation (GPE) describing a Bose-Einstein condensate (BEC) at zero or very low temperature. In preparation for the numerics we scale the 3d Gross-Pitaevskii equation and…
We develop formalism based on the projected Gross Pitaevskii equation to simulate the finite temperature collective mode experiments of Jin et al. [PRL 78, 764 (1997)]. We examine the $m=0$ and $m=2$ quadrupolar modes on the temperature…
Distributed Gaussian processes (DGPs) are prominent local approximation methods to scale Gaussian processes (GPs) to large datasets. Instead of a global estimation, they train local experts by dividing the training set into subsets, thus…
The Kohn-Sham orbital kinetic energy density $\tau_\sigma(\vec{r}) = \sum_{i} w_{i\sigma} \big|\nabla \psi_{i\sigma}(\vec{r}) \big|^2$ is one fundamental quantity for constructing meta-generalized gradient approximations (meta-GGA) for use…
We present an ab-initio study of the temperature dependent elastic constants of BAs, a semiconductor that exhibits ultra-high thermal conductivity and is under investigation for thermal management in electronics. We test the consistency of…
Certain excitations, especially ones of long-range charge transfer character, are poorly described by time-dependent density functional theory (TDDFT) when typical (semi-)local functionals are used. A proper description of these excitations…
We consider the probability measure minimizing a free energy functional equal to the sum of a Coulomb interaction, a confinement potential and an entropy term, which arises in the statistical mechanics of Coulomb gases. In the limit where…
We compute the pressure of the random energy model (REM) and generalized random energy model(GREM) by establishing variational upper and lower bounds. For the upper bound, we generalize Guerra's ``broken replica symmetry bounds",and…
We propose a novel method for renormalization group improvement of thermally resummed effective potential. In our method, $\beta$-functions are temperature dependent as a consequence of the divergence structure in resummed perturbation…
Two different theoretical formulations of the finite temperature effects have been recently proposed for integrable field theories. In order to decide which of them is the correct one, we perform for a particular model an explicit check of…
A physically meaningful local concept of temperature is introduced in quantum field theory on curved spacetime and applied to the example of a massless field on de Sitter space. It turns out in this model that the equilibrium (Gibbs) states…
Generalized Bayesian Inference (GBI) tempers a loss with a temperature $\beta > 0$ to mitigate overconfidence and improve robustness under model misspecification, but existing GBI methods typically rely on costly MCMC or SDE-based samplers…
We test Laplacian-level meta-generalized gradient approximation (meta-GGA) non-interacting kinetic energy functionals based on the fourth-order gradient expansion (GE4). We consider several well known Laplacian-level meta-GGAs from…
Employing one plus two-body random matrix ensembles for bosons, temperature and entropy are calculated, using different definitions, as a function of the two-body interaction strength \lambda for a system with 10 bosons (m=10) in five…