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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, N_2 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 N_2 we get an accuracy below 1 nHartree.
The Hartree-Fock problem provides the conceptual and mathematical underpinning of a large portion of quantum chemistry. As efforts in quantum technology aim to enhance computational chemistry algorithms, the fundamental Hartree-Fock problem is a natu
The localized Hartree-Fock potential has proven to be a computationally efficient alternative to the optimized effective potential, preserving the numerical accuracy of the latter and respecting the exact properties of being self-interaction free and
The multiconfiguration time-dependent Hartree-Fock (MCTDHF) method is formulated for treating the coupled electronic and nuclear dynamics of diatomic molecules without the Born- Oppenheimer approximation. The method treats the full dimensionality of
As the search continues for useful applications of noisy intermediate scale quantum devices, variational simulations of fermionic systems remain one of the most promising directions. Here, we perform a series of quantum simulations of chemistry the l
A monolithic coupling between the material point method (MPM) and the finite element method (FEM) is presented. The MPM formulation described is implicit, and the exchange of information between particles and background grid is minimized. The reduced