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.
- State of the basis in electronic structure theory (Talk at MathCCES lunch seminars RWTH Aachen)
- Solving the Hartree-Fock equations using the finite element method (Talk at University of Cambridge chemistry department)
- Development of a modular quantum-chemistry framework for the investigation of novel basis functions. PhD thesis, University of Heidelberg (2018). DOI 10.11588/heidok.00024519 [bib] [code] Blog article.
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