Using the finite-element method to solve the Hartree-Fock problem

In the first half of my PhD studies in the Dreuw group in Heidelberg I investigated novel approaches for solving the Hartree-Fock (HF) problem using the finite-element method (FEM). The FEM is a standard approach for solving partial differential equations and the aim of the project was to apply it to electronic-structure theory problems. Our interest in particular was the ability of the basis to yield to systematically improvable results without the implicit bias of the conventional atom-centred bases. For more details on this topic see my PhD thesis.

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