Related papers: Basis Functions for Linear-Scaling First-Principle…
The estimation of potential fields such as the gravitational or magnetic potential at the surface of a spherical planet from noisy observations taken at an altitude over an incomplete portion of the globe is a classic example of an…
We solve elliptic systems of equations posed on highly heterogeneous materials. Examples of this class of problems are composite structures and geological processes. We focus on a model problem which is a second-order elliptic equation with…
We survey functional analytic methods for studying subwavelength resonator systems. In particular, rigorous discrete approximations of Helmholtz scattering problems are derived in an asymptotic subwavelength regime. This is achieved by…
We introduce a novel energy functional for ground-state electronic-structure calculations. Its fundamental variables are the natural spin-orbitals of the implied singlet many-body wave function and their joint occupation probabilities. The…
It's well know that Radial Basis Function approximants suffers of bad conditioning if the simple basis of translates is used. A recent work of M.Pazouki and R.Schaback gives a quite general way to build stable, orthonormal bases for the…
The purpose of this paper is to use semiclassical analysis to unify and generalize Lp estimates on high energy eigenfunctions and spectral clusters. In our approach these estimates do not depend on ellipticity and order, and apply to…
We use the weighted integral form of spherical Bessel functions, and introduce a new analytical set of complete and biorthogonal potential--density basis functions. The potential and density functions of the new set have finite central…
An efficient method for calculating the electronic structure of systems that need a very fine sampling of the Brillouin zone is presented. The method is based on the variational optimization of a "single" (i.e. common to all points in the…
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…
Statistical modeling of high-dimensional matrix-valued data motivates the use of a low-rank representation that simultaneously summarizes key characteristics of the data and enables dimension reduction. Low-rank representations commonly…
The Linearized Poisson--Boltzmann (LPB) equation is a popular and widely accepted model for accounting solvent effects in computational (bio-) chemistry. In the present article we derive the analytical forces of the…
The dual continuum model serves as a powerful tool in the modeling of subsurface applications. It allows a systematic coupling of various components of the solutions. The system is of multiscale nature as it involves high heterogeneous and…
The optimized-effective-potential (OEP) method is a special technique to construct local Kohn-Sham potentials from general orbital-dependent energy functionals. In a recent publication [M. Betzinger, C. Friedrich, S. Bl\"ugel, A. G\"orling,…
Density Functional Theory calculations traditionally suffer from an inherent cubic scaling with respect to the size of the system, making big calculations extremely expensive. This cubic scaling can be avoided by the use of so-called linear…
When developing and assessing density functional theory methods, a finite basis set is usually employed. In most cases, however, the issue of basis set dependency is neglected. Here, we assess several basis sets and functionals. In…
Low-rank approximations are popular methods to reduce the high computational cost of algorithms involving large-scale kernel matrices. The success of low-rank methods hinges on the matrix rank of the kernel matrix, and in practice, these…
We propose a method for microscopic calculations of nuclear ground-state properties in the framework of density functional theory. We discuss how the density functional is equivalent to the effective action for the density, thereby…
Starting from the observation that one of the most successful methods for solving the Kohn-Sham equations for periodic systems -- the plane-wave method -- is a spectral method based on eigenfunction expansion, we formulate a spectral method…
We developed new parameterizations of local regularized finite-range pseudopotentials up to next-to-next-to-next-to-leading order (N3LO), used as generators of nuclear density functionals. When supplemented with zero-range spin-orbit and…
In this work we present a new basis set for electronic structures (Density Functional Theory (DFT)) calculations. This basis set extends Soler Williams Linearized Augmented Plane Wave (SLAPW) basis sets by allowing variable Muffin Tin (MT)…