WAVELETS IN SELF-CONSISTENT ELECTRONIC-STRUCTURE CALCULATIONS

We report the first implementation of orthonormal wavelet bases in sel f-consistent electronic structure calculations within the local-densit y approximation. These local bases of different scales efficiently des cribe localized orbitals of interest. As an example, we studied two mo lecules, H-2 and O-2, using pseudopotentials and supercells. Considera bly fewer bases are needed compared with conventional plane-wave appro aches, yet calculated binding properties are similar. Our implementati on employs fast wavelet and Fourier transforms, avoiding evaluating an y three-dimensional integral numerically.