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Showing results 1-21 of 21
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2023
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Kjønstad, Eirik Fadum; Koch, Henrik. Communication: Non-adiabatic derivative coupling elements for the coupled cluster singles and doubles model. Journal of Chemical Physics 2023 ;Volume 158.(16) p. - NTNU
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Williams, David M. G.; Kjønstad, Eirik Fadum; Martínez, Todd J.. Geometric phase in coupled cluster theory. Journal of Chemical Physics 2023
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2022
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Schnack-Petersen, Anna Kristina; Koch, Henrik; Coriani, Sonia; Kjønstad, Eirik Fadum. Efficient implementation of molecular CCSD gradients with Cholesky-decomposed electron repulsion integrals. Journal of Chemical Physics 2022 ;Volume 156.(24) p. - NTNU
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2021
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Folkestad, Sarai Dery; Kjønstad, Eirik Fadum; Goletto, Linda; Koch, Henrik. Multilevel CC2 and CCSD in Reduced Orbital Spaces: Electronic Excitations in Large Molecular Systems. Journal of Chemical Theory and Computation 2021 ;Volume 17. p. 714-726 NTNU
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Goletto, Linda; Kjønstad, Eirik Fadum; Folkestad, Sarai D.; Høyvik, Ida-Marie; Koch, Henrik. Linear-Scaling Implementation of Multilevel Hartree-Fock Theory. Journal of Chemical Theory and Computation 2021 p. - NTNU
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Gulania, Sahil; Kjønstad, Eirik Fadum; Stanton, John F.; Koch, Henrik; Krylov, Anna I.. Equation-of-motion coupled-cluster method with double electron-attaching operators: Theory, implementation, and benchmarks. Journal of Chemical Physics 2021 ;Volume 154.(11) p. 114115-1-114115-18 NTNU
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2020
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Folkestad, Sarai Dery; Kjønstad, Eirik Fadum; Myhre, Rolf Heilemann; Andersen, Josefine; Balbi, Alice; Coriani, Sonia; Giovannini, Tommaso; Goletto, Linda; Haugland, Tor Strømsem; Hutcheson, Anders; Høyvik, Ida-Marie; Moitra, Torsha; Paul, Alexander Christian; Scavino, Marco; Skeidsvoll, Andreas Sæther; Tveten, Åsmund; Koch, Henrik. eT 1.0: An open source electronic structure program with emphasis on coupled cluster and multilevel methods. Journal of Chemical Physics 2020 ;Volume 152.(18) p. 184103-184103-13 NTNU
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Haugland, Tor S.; Enrico, Ronca; Kjønstad, Eirik Fadum; Rubio, Angel; Koch, Henrik. Coupled Cluster Theory for Molecular Polaritons: Changing Ground and Excited States. Physical Review X 2020 (10) p. - NTNU
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Kjønstad, Eirik Fadum; Folkestad, Sarai Dery; Koch, Henrik. Accelerated multimodel Newton-type algorithms for faster convergence of ground and excited state coupled cluster equations. Journal of Chemical Physics 2020 ;Volume 153.(1) p. 014104- NTNU
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Kjønstad, Eirik Fadum; Koch, Henrik. Biorthonormal Formalism for Nonadiabatic Coupled Cluster Dynamics. Journal of Chemical Theory and Computation 2020 ;Volume 17.(1) p. 127-138 NTNU
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11. |
Koch, Henrik; Andersen, Josefine; Balbi, Alice; Coriani, Sonia; Folkestad, Sarai Dery; Giovannini, Tommaso; Goletto, Linda; Haugland, Tor Strømsem; Hutcheson, Anders; Høyvik, Ida-Marie; Kjønstad, Eirik Fadum; Moitra, Torsha; Myhre, Rolf Heilemann; Paul, Alexander Christian; Roet, Sander; Scavino, Marco; Skeidsvoll, Andreas Sæther; Tveten, Åsmund. eT - an electronic structure program. https://gitlab.com/eT-program/eT https://gitlab.com/eT-program/eT 2020 NTNU
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2019
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12. |
Faber, Rasmus; Kjønstad, Eirik Fadum; Koch, Henrik; Coriani, Sonia. Spin adapted implementation of EOM-CCSD for triplet excited states: Probing intersystem crossings of acetylacetone at the carbon and oxygen K-edges. Journal of Chemical Physics 2019 ;Volume 151.(14) p. 144107-1-144107-10 NTNU
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Folkestad, Sarai Dery; Kjønstad, Eirik Fadum; Koch, Henrik. An efficient algorithm for Cholesky decomposition of electron repulsion integrals. Journal of Chemical Physics 2019 ;Volume 150.(19) p. 194112- NTNU
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Kjønstad, Eirik Fadum; Koch, Henrik. An Orbital Invariant Similarity Constrained Coupled Cluster Model. Journal of Chemical Theory and Computation 2019 ;Volume 15.(10) p. 5386-5397 NTNU
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2018
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15. |
Folkestad, Sarai Dery; Kjønstad, Eirik Fadum; Koch, Henrik. Efficient Cholesky decomposition algorithms for multilevel methods. Methods and Algorithms in Quantum Chemistry; 2018-12-13 - 2018-12-15 NTNU
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2017
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16. |
Kjønstad, Eirik Fadum; Heilemann Myhre, Rolf; Martinez, Todd J.; Koch, Henrik. Crossing conditions in coupled cluster theory. Journal of Chemical Physics 2017 ;Volume 147.(16) NTNU
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Kjønstad, Eirik Fadum; Koch, Henrik. Resolving the Notorious Case of Conical Intersections for Coupled Cluster Dynamics. The Journal of Physical Chemistry Letters 2017 ;Volume 8.(19) p. 4801-4807 NTNU
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2016
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18. |
Jensen, Tomas Lunde; Moxnes, John Fredrik; Kjønstad, Eirik Fadum; Unneberg, Erik. A Study of the Detonation Properties, Propellant Impulses, Impact Sensitivities and Synthesis of Nitrated ANTA and NTO Derivatives. Central European Journal of Energetic Materials 2016 ;Volume 13.(2) p. 445-467 FFI
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Kjønstad, Eirik. Symmetric Coupled Cluster Theory. : NTNU 2016 81 p. NTNU
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20. |
Kjønstad, Eirik; Moxnes, John Fredrik; Jensen, Tomas Lunde; Unneberg, Erik. A Critical Investigation of Proposed Electrostatic Corrections to Quantum Mechanical Volumes: The Importance of Variation and the Irrelevance of Imbalance. Molecular Physics 2016 ;Volume 114.(11) p. 1822-1830 FFI
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Kjønstad, Eirik; Moxnes, John Fredrik; Jensen, Tomas Lunde; Unneberg, Erik. All Molecular Surfaces are Equal: Demanding Invariance of Predictions in Linear Single-Variable Models. Molecular Physics 2016 ;Volume 114.(10) p. 1559-1567 FFI
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