Quantum chemistry using Coulomb-Sturmian basis functions
In the second half of my PhD studies I turned my focus towards developing quantum-chemical simulation methods using Coulomb-Sturmian basis functions. Coulomb Sturmians are atom-centred, exponentially decaying functions, which show some desirable properties. For example they are complete and computing the required two-electron integrals is simpler compared to Slater-type orbitals. For implementing Coulomb Sturmians and trying them in the context of Hartree-Fock (HF) and post-HF methods we developed the molsturm quantum-chemistry code. The aim of molsturm is to provide a framework, which has the flexibility to support rapid development of novel simulation methods using arbitrary basis functions. For this we provide in molsturm a very general self-consistent field code, where any kind of basis function can be used. As a result molsturm provides a basis-function agnostic link between the integral library and a Post-HF code. See our JCP article for more details.
For an overview of the different types of basis functions used in quantum chemistry beyond Gaussian-type orbitals see my talk at the MathCCES lunch seminar at RWTH Aachen 2018.
Highlighted publications
- Michael F. Herbst, James E. Avery and Andreas Dreuw. Quantum chemistry with Coulomb Sturmians: Construction and convergence of Coulomb Sturmian basis sets at Hartree-Fock level. Physical Review A, 99, 012512 (2019). DOI 10.1103/PhysRevA.99.012512 Blog article.
- Michael F. Herbst, Andreas Dreuw and James E. Avery. Towards quantum-chemical method development for arbitrary basis functions. Journal of Chemical Physics, 149, 84106 (2018). Received Editor's Pick. DOI 10.1063/1.5044765 [code] Blog article.
- 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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