Wavelet approach to quasi two-dimensional extended many-particle systems. I: Supercell Hartree-Fock method (Q1780649)

A wavelet based multi-resolution Hartree-Fock approach suitable for quasi two-dimensional extended systems is presented. A periodic super-cell approach is used, which allows for an incorporation of single impurities. Special emphasis has been laid on low rank tensor product decompositions of the Hartree-Fock orbitals, which accounts for the strongly anisotropic character of the physical system in one direction. The wavelets provide hierarchical bases that can be adapted to the physical properties of the system under consideration. The vanishing moments property of the wavelets, leads to a sparse representation for the quantities involved. The authors consider the jellium slab as example and discuss various sparsity features (related to Coulomb and exchange potentials). Moreover, benchmark calculations for a homogeneous electron gas are presented to illustrate the accuracy of the method.