Sammendrag
Quantum Chemistry constitutes an extensive framework for accurately simulating the electronic wavefunction of atoms and molecules. The same framework may in principle be applied to the domain of periodic structures such as crystals, but is in practice severely limited by the infinite nature of these structures in conjunction with the computational complexity of quantum chemical methods. In his thesis, the candidate utilizes a mathematical structure known as bi-infinite block-Toeplitz matrices in order to smoothly transition between the molecular and periodic realm. Furthermore, he extends the divide-expand-consolidate methods originally devised for molecules to the periodic case, and demonstrates that this procedure can reduce the computational scaling of the simulation while retaining systematic control over the error.
Artikkelliste
Paper I Elisa Rebolini, Gustav Baardsen, Audun Skau Hansen, Karl R. Leikanger, and Thomas Bondo Pedersen “Divide–Expand–Consolidate Second–Order Møller–Plesset Theory with Periodic Boundary Conditions”. In: Journal of Chemical Theory and Computation. Vol. 14, no. 5 (2018), pp. 2427––2438. DOI: 10.1021/acs.jctc.8b00021. The paper is removed from the thesis in DUO due to publisher restrictions. The published version is available at: https://doi.org/10.1021/acs.jctc.8b00021 |
Paper II Audun Skau Hansen, Gustav Baardsen, Elisa Rebolini, Lorenzo Maschio, and Thomas Bondo Pedersen “Representation of the virtual space in extended systems – a correlation energy convergence study”. In: Molecular Physics Vol. 118, no. 19-20 (2020), e1733118. DOI: 10.1080/00268976.2020.1733118. The paper is included in the thesis in DUO, and also available at: https://doi.org/10.1080/00268976.2020.1733118 |
Paper III Audun Skau Hansen, Einar Aurbakken and Thomas Bondo Pedersen “Smooth potential-energy surfaces in fragmentation-based local correlation methods for periodic systems”. In: Molecular Physics (2021) e1733118. DOI: 10.1080/00268976.2021.1896046. The paper is included in the thesis in DUO, and also available at: https://doi.org/10.1080/00268976.2021.1896046 |