Related papers: Basis functions for electronic structure calculati…
This paper intends to provide a theoretical basis for the unification of the integer and the fractional quantum Hall effects. Guided by concepts and theories of quantum mechanics and with the solution of the Pauli equation in a magnetic…
We present a tensor-structured algorithm for efficient large-scale DFT calculations by constructing a Tucker tensor basis that is adapted to the Kohn-Sham Hamiltonian and localized in real-space. The proposed approach uses an additive…
Electronic structure calculations are mostly carried out with Coulomb potential singularity adapted basis sets like STO or contracted GTO. With other basis or for heavy elements the pseudopotentials may appear as a practical alternative.…
We present a computationally efficient approach to perform large-scale all-electron density functional theory calculations by enriching the classical finite element basis with compactly supported atom-centered numerical basis functions that…
As shown by Overhauser and others, accurate pair densities for the uniform electron gas may be found by solving a two-electron scattering problem with an effective screened electron-electron repulsion. In this work we explore the extension…
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…
We present an approach based on density-functional theory for the calculation of fundamental gaps of both finite and periodic two-dimensional (2D) electronic systems. The computational cost of our approach is comparable to that of total…
We derive the general rules of functional integration in the theories of Schwarzian type, thus completing the elaboration of Schwarzian functional integrals calculus initiated in \cite{(BShExact)}, \cite{(BShCorrel)}. Our approach is…
A numerical method to build an orthonormal basis of properly symmetrized hyperspherical harmonic functions is developed. As a part of it, refined algorithms for calculating the transformation coefficients between hyperspherical harmonics…
This study proposes an approach toward the first principles electronic structure calculation with the aid of symbolic-numeric solving. The symbolic computation enables us to express the Hartree-Fock-Roothaan equation and the molecular…
Spherical spin glasses are canonical models for smooth random functions in high dimensions. In this review, we survey several interrelated lines of research on their geometric structure. We begin with results concerning critical points and…
An efficient mixed deterministic/sparse-stochastic plane-wave approach is developed for bandstructure calculations of large supercell periodic generalized-Kohn-Sham density functional theory, for any hybrid-exchange density functional. The…
We study 1/2-BPS Wilson loop operators in maximally supersymmetric Yang-Mills theory on $d$-dimensional spheres. Their vacuum expectation values can be computed at large $N$ through supersymmetric localisation. The holographic duals are…
We introduce ELECTRAFI, a fast, end-to-end differentiable model for predicting periodic charge densities in crystalline materials. ELECTRAFI constructs anisotropic Gaussians in real space and exploits their closed-form Fourier transforms to…
An efficient algorithm for solving Poisson's equation in two and three spatial dimensions is discussed. The algorithm, which is described in detail, is based on the integral form of Poisson's equation and utilizes spherical coordinates and…
We construct spherical harmonics for fuzzy spheres of even and odd dimensions, generalizing the correspondence between finite matrix algebras and fuzzy two-spheres. The finite matrix algebras associated with the various fuzzy spheres have a…
In this paper we discuss the reliability of two computational methods (numerical integration on Cartesian grids, and population analysis) used for evaluating scalar quantities related to the nature of electronic transitions. These…
We prove an estimate for spherical functions $\varphi_\lambda(a)$ on $\mathrm{SL}(3,\mathbb{R})$, establishing uniform decay in the spectral parameter $\lambda$ when the group parameter $a$ is restricted to a compact subset of the abelian…
In this paper we study the worst-case error of numerical integration on the unit sphere $\mathbb{S}^{d}\subset\mathbb{R}^{d+1}$, $d\geq2$, for certain spaces of continuous functions on $\mathbb{S}^{d}$. For the classical Sobolev spaces…
In molecular physics, it is often necessary to average over the orientation of molecules when calculating observables, in particular when modelling experiments in the liquid or gas phase. Evaluated in terms of Euler angles, this is closely…