Fast and accurate molecular Hartree-Fock with a finite-element multigrid method
O. Beck, D. Heinemann, D. Kolb
Abstract
We present a multigrid scheme for the solution of finite-element Hartree-Fock equations for diatomic molecules. It is shown to be fast and accurate, the time effort depending linearly on the number of variables. Results are given for the molecules LiH, BH, N2 and for the Be atom in our molecular grid which agrees very well with accurate values from an atomic code. Highest accuracies were obtained by applying an extrapolation scheme; we compare with other numerical methods. For N2 we get an accuracy below 1 nHartree.
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