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We present Wannier90, a program for calculating maximally-localised Wannier functions (MLWF) from a set of Bloch energy bands that may or may not be attached to or mixed with other bands. The formalism works by minimising the total spread…
Recently, collocation based radial basis function (RBF) partition of unity methods (PUM) for solving partial differential equations have been formulated and investigated numerically and theoretically. When combined with stable evaluation…
We discuss a method for determining the optimally-localized set of generalized Wannier functions associated with a set of Bloch bands in a crystalline solid. By ``generalized Wannier functions'' we mean a set of localized orthonormal…
This paper introduces a novel meshfree methodology based on Radial Basis Function-Finite Difference (RBF-FD) approximations for the numerical solution of partial differential equations (PDEs) on surfaces of codimension 1 embedded in…
The cohesive energy, equilibrium lattice constant, and bulk modulus of noble metals are computed by different van der Waals-corrected Density Functional Theory methods, including vdW-DF, vdW-DF2, vdW-DF-cx, rVV10 and PBE-D. Two…
This paper discusses phase retrieval algorithms for maximum likelihood (ML) estimation from measurements following independent Poisson distributions in very low-count regimes, e.g., 0.25 photon per pixel. To maximize the log-likelihood of…
We provide a new variational definition for the spread of an orbital under periodic boundary conditions (PBCs) that is continuous with respect to the gauge, consistent in the thermodynamic limit, well-suited to diffuse orbitals, and…
The aim of this paper is to show how rapidly decaying RBF Lagrange functions on the spheres can be used to create effective, stable finite difference methods based on radial basis functions (RBF-FD). For certain classes of PDEs this…
The method based on fast Fourier transforms proposed by G. Rom\'an-P\'erez and J. M. Soler [Phys. Rev. Lett. 103, 096102 (2009)], which allows for a computationally fast implementation of the nonlocal van der Waals (vdW) functionals, has…
In Bayesian inference, the posterior distributions are difficult to obtain analytically for complex models such as neural networks. Variational inference usually uses a parametric distribution for approximation, from which we can easily…
The quasi-Newton Broyden-Fletcher-Goldfarb-Shanno (BFGS) method has proven to be very reliable and efficient for the minimization of smooth objective functions since its inception in the 1960s. Recently, it was observed empirically that it…
The paper introduces a new meshfree pseudospectral method based on Gaussian radial basis functions (RBFs) collocation to solve fractional Poisson equations. Hypergeometric functions are used to represent the fractional Laplacian of Gaussian…
We present a general method of constructing maximally localized Wannier functions. It consists of three steps: (1) picking a localized trial wave function, (2) performing a full band projection, and (3) orthonormalizing with the Lowdin…
Recent studies have theoretically investigated the atomic excitation and ionization induced by the dark matter (DM)-nucleus scattering, and it is found that the suddenly recoiled atom is much more likely to excite or lose its electrons than…
The van der Waals density functional (vdW-DF) of Dion et al. [Phys. Rev. Lett. 92, 246401 (2004)] is a promising approach for including dispersion in approximate density functional theory exchange-correlation functionals. Indeed, an…
A procedure to construct symmetry-adapted Wannier functions in the framework of the maximally-localized Wannier function approach[Marzari and Vanderbilt, Phys. Rev. B \textbf{56}, 12847 (1997); Souza, Marzari, and Vanderbilt, \textit{ibid.}…
The maximally localized Wannier functions play a very important role in the study of chemical bonding, ballistic transport and strongly-correlated system, etc. A significant development in this branch was made in 1997 and conjectured that…
We show that classical molecular density functional theory (MDFT), here in the homogeneous reference fluid approximation in which the functional is inferred from the properties of the bulk solvent, is a powerful new tool to study, at a…
In this paper, a new localized radial basis function (RBF) method based on partition of unity (PU) is proposed for solving boundary and initial-boundary value problems. The new method is benefited from a direct discretization approach and…
Maximally localized Wannier functions are the key tool for a variety of physical applications of Bloch states. Here we develop a simple and exact procedure to construct maximally localized Wannier functions for one dimensional periodic…