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Hansen, Audun Skau
(2022).
Virtuell kjemilab / Ungforsk.
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Hansen, Audun Skau; Helgaker, Trygve & Laestadius, Andre
(2022).
En introduksjon til kvantekjemi / Samarbeid med Talentsenter i realfag.
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Hansen, Audun Skau
(2022).
Shuffleboard og kjemi.
Kjemi.
ISSN 0023-1983.
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Haraldsrud, Andreas & Hansen, Audun Skau
(2021).
Exploring chemistry with programming and numerical experiments.
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Baardsen, Gustav; Rebolini, Elisa; Hansen, Audun Skau; Maschio, Lorenzo; Leikanger, Karl Roald & Pedersen, Thomas Bondo
(2018).
The divide-expand-consolidate method for extended systems.
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Hansen, Audun Skau; Baardsen, Gustav; Maschio, Lorenzo & Pedersen, Thomas Bondo
(2018).
Locality and sparsity in local correlation calculations.
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Rebolini, Elisa; Baardsen, Gustav; Hansen, Audun Skau; Leikanger, Karl Roald & Pedersen, Thomas Bondo
(2018).
Error-controlled MP2 for periodic molecular systems.
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Hansen, Audun Skau
(2017).
Stochastic optimization of block-Toeplitz matrices.
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Hansen, Audun Skau
(2017).
Stochastic optimization of block Toeplitz matrices.
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Rebolini, Elisa; Baardsen, Gustav; Hansen, Audun Skau; Leikanger, Karl Roald & Pedersen, Thomas Bondo
(2017).
Local coupled cluster methods for periodic systems.
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Leikanger, Karl R.; Rebolini, Elisa; Hansen, Audun Skau; Baardsen, Gustav & Pedersen, Thomas Bondo
(2016).
Hartree-Fock calculations using a priori Wannier orbitals for solids.
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Hansen, Audun Skau; Pedersen, Thomas Bondo; Helgaker, Trygve & Kvaal, Simen
(2021).
Local correlation methods for infinite systems.
Universitetet i Oslo, Det matematisk-naturvitenskapelige fakultet.
ISSN 1501-7710.
2021(2380).
Fulltekst i vitenarkiv
Vis 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.