相关论文: A remark on the local density approximation with t…

The nonrelativistic reduction of the self-consistent covariant density functional theory is realized for the first time with the similarity renormalization group (SRG) method. The reduced nonrelativistic Hamiltonian and densities are…

The local density approximation (LDA) constructed through quantum Monte Carlo calculations of the homogeneous electron gas (HEG) is the most common approximation to the exchange-correlation functional in density functional theory. We…

Many algorithms for the computation of correspondences between deformable shapes rely on some variant of nearest neighbor matching in a descriptor space. Such are, for example, various point-wise correspondence recovery algorithms used as a…

The kernel estimator is known not to be adequate for estimating the density of a positive random variable X. The main reason is the well-known boundary bias problems that it suffers from, but also its poor behaviour in the long right tail…

We provide a quick overview of the class of $\alpha$-weakly-quasi-convex problems and its relationships with other problem classes. We show that the previously known Sequential Subspace Optimization method retains its optimal convergence…

Finding accurate exchange-correlation (XC) functionals remains the defining challenge in density functional theory (DFT). Despite 40 years of active development, the desired chemical accuracy is still elusive with existing functionals. We…

We use the techniques developed in [1] to study the local average of random fields with spectral density $1/f^{\alpha}$. We study their scaling properties and show that the self-similarity of $1/f$ random fields is preserved under the local…

Stochastic gradient methods are dominant in nonconvex optimization especially for deep models but have low asymptotical convergence due to the fixed smoothness. To address this problem, we propose a simple yet effective method for improving…

We develop a second order correction to commonly used density functional approximations (DFA) to eliminate the systematic delocalization error. The method, based on the previously developed global scaling correction (GSC), is an exact…

This paper introduces a data-adaptive non-parametric approach for the estimation of time-varying spectral densities from nonstationary time series. Time-varying spectral densities are commonly estimated by local kernel smoothing. The…

The accuracy of the constrained random phase approximation(cRPA) method is examined in multi-orbital Hubbard models containing all possible on-site density-density interactions. Using DMFT, we show that the effective model constructed using…

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…

For closed-shell systems, the local density approximation (LDA) and the LYP, BLYP, and B3LYP functionals are shown to be compatible with reference-state one-particle density-matrix theory, where this recently introduced formalism is based…

In the context of functional data analysis, probability density functions as non-negative functions are characterized by specific properties of scale invariance and relative scale which enable to represent them with the unit integral…

Here we describe the form of the Asymmetric Superfluid Local Density Approximation (ASLDA), a Density Functional Theory (DFT) used to model the two-component unitary Fermi gas. We give the rational behind the functional, and describe…

We compare the quasiparticle band structure for a model insulator obtained from the fluctuation exchange approximation (FEA) with the eigenvalues of the corresponding density functional theory (DFT) and local density approximation (LDA).…

A double hybrid approximation using the Coulomb-attenuating method (CAM-DH) is derived within range-separated density-functional perturbation theory, in the spirit of a recent work by Cornaton {\it et al.} [Phys. Rev. A 88, 022516 (2013)].…

DFT-1/2 is an efficient band gap rectification method for density functional theory (DFT) under local density approximation (LDA) or generalized gradient approximation. It was suggested that non-self-consistent DFT-1/2 should be used for…

We present a novel method to extract the various contributions to the photonic local density of states from near-field fluorescence maps. The approach is based on the simultaneous mapping of the fluorescence intensity and decay rate, and on…

We consider the rate of piecewise constant approximation to a locally stationary process $X(t),t\in [0,1]$, having a variable smoothness index $\alpha(t)$. Assuming that $\alpha(\cdot)$ attains its unique minimum at zero and satisfies the…