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Showing results 1-18 of 18

2021
1 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 Untitled
 
2 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
NTNU Untitled
 
3 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 Untitled
 
2020
4 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 Untitled
 
5 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 Untitled
 
6 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 Untitled
 
7 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 Untitled
 
8 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 Untitled
 
2019
9 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 Untitled
 
10 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 Untitled
 
11 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 Untitled
 
2018
12 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 Untitled
 
2017
13 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 Untitled
 
14 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 Untitled
 
2016
15 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 Untitled
 
16 Kjønstad, Eirik.
Symmetric Coupled Cluster Theory. : NTNU 2016 81 p.
NTNU Untitled
 
17 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 Untitled
 
18 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 Untitled