Wavelets in electronic structure calculations

Abstract

A three-dimensional wavelet analysis is employed to develop a new formalism for electronic structure calculations. The wavelet formalism provides a systematically improvable and tractable description of electronic wave functions and overcomes limitations of conventional basis expansions. The potential power of the wavelet formalism for ab initio electronic structure calculations is demonstrated by a calculation of 1s states for all the naturally occurring nuclei on the periodic table and the interaction energies of the hydrogen molecule ion.