Related papers: Generalized Gradient Approximation Made Thermal
By combining classical Monte Carlo and Bethe ansatz techniques we devise a numerical method to construct the Truncated Generalized Gibbs Ensemble (TGGE) for the spin-1/2 isotropic Heisenberg ($XXX$) chain. The key idea is to sample the…
We introduce a general technique to compute finite temperature electronic properties by a novel covariant formulation of the electronic partition function. By using a rigorous variational upper bound to the free energy we are led to the…
The magnetic properties of Cu97Co3 and Cu90Co10 granular alloys were measured over a wide temperature range (2 to 300K). The measurements show an unusual temperature dependence of the coercive field. A generalized model is proposed and…
We show that the projected Gross-Pitaevskii equation (PGPE) can be mapped exactly onto Hamilton's equations of motion for classical position and momentum variables. Making use of this mapping, we adapt techniques developed in statistical…
In the present work, the density functional theory (DFT) in the generalized-gradient approximation developed by Perdew, Burke, and Ernzerhof (PBE) +U method, i.e., PBE+U, was employed to predict temperature-dependent thermodynamic…
Thermal transport in a quasi-ballistic regime is determined not only by the local temperature $T(r)$, or its gradient $\nabla T(r)$, but also by temperature distribution at neighboring points. For an accurate description of non-local…
The paper gives a bound on the generalization error of the Gibbs algorithm, which recovers known data-independent bounds for the high temperature range and extends to the low-temperature range, where generalization depends critically on the…
F.E. Harris has been a significant partner in our work on orbital-free density functional approximations for use in ab initio molecular dynamics. Here we mention briefly the essential progress on single-point functionals since our original…
We present here a PAC-Bayesian point of view on adaptive supervised classification. Using convex analysis, we show how to get local measures of the complexity of the classification model involving the relative entropy of posterior…
The Lipkin-Meshkov-Glick model is used to examine the validity of some approximate methods in a many-body theory at finite temperatures. Namely, the thermal random phase approximation (TRPA) and the thermal renormalized random phase…
We demonstrate that the time-dependent projected Gross-Pitaevskii equation derived earlier [Davis, et al., J. Phys. B 34, 4487 (2001)] can represent the highly occupied modes of a homogeneous, partially-condensed Bose gas. We find that this…
The Jacob's ladder of density functional theory (DFT) proposes the compelling view that by extending the form of successful approximations -- being guided by exact conditions and selected (least empirical) norms -- upper rungs will do…
In this paper, we propose a novel uniform generalization bound on the time and inverse temperature for stochastic gradient Langevin dynamics (SGLD) in a non-convex setting. While previous works derive their generalization bounds by uniform…
Accurate uncertainty quantification in graph neural networks (GNNs) is essential, especially in high-stakes domains where GNNs are frequently employed. Conformal prediction (CP) offers a promising framework for quantifying uncertainty by…
We propose an extension of the non-homogeneous Gaussian regression (NGR) model by Gneiting et al. (2005) that yields locally calibrated probabilistic forecasts of tem- perature, based on the output of an ensemble prediction system (EPS).…
Thermoelectric effects, measured by the Seebeck coefficients, refer to the phenomena in which a temperature difference or gradient imposed across a thermoelectric material induces an electrical potential difference or gradient, and vice…
A novel approach has been developed to calculate the temperature dependence of the optical response of a semiconductor. The dielectric function is averaged over several thermally perturbed configurations that are extracted from molecular…
A statistical system is classically defined on a set of microstates $E$ by a global energy function $H : E \to \mathbb{R}$, yielding Gibbs probability measures (softmins) $\rho^\beta(H)$ for every inverse temperature $\beta = T^{-1}$. Gibbs…
Unlike in many other semiconductors, the band gap of PbTe increases considerably with temperature. We compute the thermoelectric transport properties of n-type PbTe from first principles including the temperature variation of the electronic…
We propose a Thermodynamic Bethe Ansatz (TBA) for G_k x G_l / G_{k+l} conformal coset models (G any simply-laced Lie algebra) perturbed by their operator \phi_{1,1,Adj}. An interesting adjacency structure appears and can be depicted in a…