Related papers: Basis Functions for Linear-Scaling First-Principle…

Multiresolution analysis of electronic structure affords the opportunity to capture the full physics of atomic cores in a systematically improvable manner. Applying new techniques, we demonstrate for the first time that multiresolution…

We present an accurate and efficient framework for real-space Hubbard-corrected density functional theory. In particular, we obtain expressions for the energy, atomic forces, and stress tensor suitable for real-space finite-difference…

Some important applicative problems require the evaluation of functions $\Psi$ of large and sparse and/or \emph{localized} matrices $A$. Popular and interesting techniques for computing $\Psi(A)$ and $\Psi(A)\mathbf{v}$, where $\mathbf{v}$…

Machine learning interatomic potentials (MLIPs) based on a large dataset obtained by density functional theory (DFT) calculation have been developed recently. This study gives both conceptual and practical bases for the high accuracy of…

This paper studies the influence of scaling on the behavior of Radial Basis Function interpolation. It focuses on certain central aspects, but does not try to be exhaustive. The most important questions are: How does the error of a…

Motivated by problems on Brownian motion, we introduce a recursive scheme for a basis construction in the Hilbert space L^2(0,1) which is analogous to that of Haar and Walsh. More generally, we find a new decomposition theory for the…

In a recent paper we presented a linear scaling Kohn-Sham density functional theory (DFT) code based on Daubechies wavelets, where a minimal set of localized support functions is optimized in situ and therefore adapted to the chemical…

We formulate and implement Cyclic Density Functional Theory (Cyclic DFT) -- a self-consistent first principles simulation method for nanostructures with cyclic symmetries. Using arguments based on Group Representation Theory, we rigorously…

The basis-set correction method based on density-functional theory consists in correcting the energy calculated by a wave-function method with a given basis set by a density functional. This basis-set correction density functional…

Partial localization is the phenomenon of self-aggregation of mass into high-density structures that are thin in one direction and extended in the others. We give a detailed study of an energy functional that arises in a simplified model…

We develop a polynomial basis to be used in numerical calculations of light-front Fock-space wave functions. Such wave functions typically depend on longitudinal momentum fractions that sum to unity. For three particles, this constraint…

We present an ab initio pseudopotential local density functional calculation for stoichiometric high-Tc cuprate YBa_2Cu_3O_7 using the plane-wave basis set. We have overcome well-known difficulties in applying pseudopotential methods to…

Representing spectral densities, real-frequency, and real-time Green's functions of continuous systems by a small discrete set of complex poles is an ubiquitous problem in condensed matter physics, with applications ranging from quantum…

We introduce a functional of the local spectral electron density which can be used to to compute the total energy and the local spectral function of strongly-correlated materials. We illustrate the applicability of the method by using as an…

Electronic correlation energies from the random-phase approximation converge slowly with respect to the plane wave basis set size. We study the conditions, under which a short-range local density functional can be used to account for the…

We study differential $p$-forms on non-smooth and possibly fractal metric measure spaces, endowed with a local Dirichlet form. Using this local Dirichlet form, we prove a result on the localization of antisymmetric functions of $p+1$…

We study the space of bandlimited Lipschitz functions in one variable. In particular we provide a geometrical description of the natural interpolating and sampling sequences for this space. We also find a description of the trace of such…

We present a fast method for estimating the cosmic microwave background polarization power spectra using unbiased estimates of heuristically-weighted correlation functions. This extends the O(N_pix^(3/2)) method of Szapudi et al. (2001) to…

There are two main aims of the paper. The first one is to extend the criterion for the precompactness of sets in Banach function spaces to the setting of quasi-Banach function spaces. The second one is to extend the criterion for the…

In the paper, we give methods of construction of dual bases for the B-spline basis and truncated power basis. Explicit formulas for the dual B-spline basis are obtained using the Legendre-like orthogonal basis of the polynomial spline space…