Electronic structure calculations with interpolating tensor product wavelet basis

Abstract

We introduce a basis set consisting of three-dimensional Deslauriers-Dubuc wavelets and solve numerically the Schrödinger equations of H and He atoms and molecules H2 , H2+ , and LiH with Hartree-Fock and density functional theory (DFT) methods. We also compute the 2s and 2p excited states of hydrogen. The Coulomb singularity at the nucleus is handled by using a pseudopotential. The eigenvalue problem is solved with Arnoldi and Lanczos methods, Poisson equation with generalized minimal residual method and conjugate gradient on the normal equations methods, and matrix elements are computed using the biorthogonality relations of the interpolating wavelets. Performance is compared with those of CCCBDB and BIGDFT.