Heinz-Jürgen Flad

Numerical Solution of the Hartree-Fock Equation in Multilevel Tensor-Structured Format

In this paper, we describe a novel method for a robust and accurate iterative solution of the self-consistent Hartree-Fock equation in

Spin-orbit interaction in heavy group 13 atoms and TlAr

\mathbb{R}^3

Ab initio pseudopotential study of Yb and YbO

based on the idea of tensor-structured computation of the electron density and the nonlinear Hartree and (nonlocal) exchange operators at all steps of the iterative process. We apply the self-consistent field (SCF) iteration to the Galerkin discretization in a set of low separation rank basis functions that are solely specified by the respective values on a three-dimensional Cartesian grid. The approximation error is estimated by

Tensor product approximation with optimal rank in quantum chemistry

O(h^3)

On the bonding of small group 12 clusters

, where

Wavelet approximation of correlated wave functions. I. Basics

h=O(n^{-1})

Comparative study of spectroscopic properties of some indium, tin and antimony compounds

is the mesh size of an

Verification of the cross 3d algorithm on quantum chemistry data

n\times n\times n

A structured low-rank wavelet solver for the Ornstein-Zernike integral equation

tensor grid, while the numerical complexity to compute the Galerkin matrices scales linearly in

Wavelet approximation of correlated wave functions. II. Hyperbolic wavelets and adaptive approximation schemes

n\log n