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

We used our previously implemented GW approximation (GWA) based on the all-electron full-potential projector augmented wave (PAW) method to study the optical properties of small, medium and large-band-gap semiconductors: Si, GaAs, AlAs,…

Under the assumption that the true density is decreasing, it is well known that the Grenander estimator converges at rate $n^{1/3}$ if the true density is curved [Sankhy\={a} Ser. A 31 (1969) 23-36] and at rate $n^{1/2}$ if the density is…

Density-corrected density functional theory (DC-DFT) is enjoying substantial success in improving semilocal DFT calculations in a wide variety of chemical problems. This paper provides the formal theoretical framework and assumptions for…

Density functional theory (DFT) is the most promising method for calculating quantum properties of molecules and materials at moderate and large scales. However, commonly used density functional approximations (DFAs) have systematic…

In order to obtain a reasonably accurate and easily implemented approach to many-electron calculations, we will develop a new Density Functional Theory (DFT). Specifically, we derive an approximation to electron density, the first term of…

The Hohenberg-Kohn density functional was long ago shown to reduce to the Thomas-Fermi approximation in the non-relativistic semiclassical (or large-$Z$) limit for all matter, i.e, the kinetic energy becomes local. Exchange also becomes…

Stein Variational Gradient Descent (SVGD) is a deterministic interacting-particle method for sampling from a target probability measure given access to its score function. In the mean-field and continuous-time limit, it is known that the…

Saliency methods can make deep neural network predictions more interpretable by identifying a set of critical features in an input sample, such as pixels that contribute most strongly to a prediction made by an image classifier.…

An oversight of several previous results from local density approximation (LDA) calculations appear to have led to an incomplete, and hence misleading, characterization of the capability of density functional theory (DFT) to describe…

Qualitatively incorrect results are obtained for the Mn dimer in density functional theory calculations using the generalized gradient approximation (GGA) and similar results are obtained from local density and meta-GGA functionals. The…

We present an efficient implementation of a surface Green's-function method for atomistic modeling of surfaces within the framework of density functional theory using a pseudopotential localized basis set approach. In this method, the…

We present a first principles strategy for developing state-specific density functional approximations for excited states. We first clarify why approaches based on conventional ground state approximations miss density-driven correlations,…

In this paper, we present a local convergence analysis of inexact Gauss-Newton like methods for solving nonlinear least squares problems. Under the hypothesis that the derivative of the function associated with the least square problem…

We provide the first convergence analysis of local gradient descent for minimizing the average of smooth and convex but otherwise arbitrary functions. Problems of this form and local gradient descent as a solution method are of importance…

In this work, we introduce new families of nonconforming approximation methods for reconstructing functions on general polygonal meshes. These methods are defined using degrees of freedom based on weighted moments of orthogonal polynomials…

Metallic nano-structures characterised by multiple geometric length scales support low-frequency surface-plasmon modes, which enable strong light localization and field enhancement. We suggest studying such configurations using singular…

In this paper, we propose a new global geometry constraint for depth completion. By assuming depth maps often lay on low dimensional subspaces, a dense depth map can be approximated by a weighted sum of full-resolution principal depth…

Variational Bayes (VB) has shown itself to be a powerful approximation method in many application areas. This paper describes some diagnostics methods which can assess how well the VB approximates the true posterior, particularly with…

The delocalization error of popular density functional approximations (DFAs) leads to diversified problems in present-day density functional theory calculations. For achieving a universal elimination of delocalization error, we develop a…

This work adresses the question of density of piecewise constant (resp. rigid) functions in the space of vector valued functions with bounded variation (resp. deformation) with respect to the strict convergence. Such an approximation…