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| Showing results 1-47 of 47 |
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2024
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| 1. | Reine, Simen. Active Learning through the Hylleraas Software Platform. XVIth Workshop on Modern Methods in Quantum Chemistry; 2024-02-25 - 2024-03-01 UiO |
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2023
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| 2. | Kneiding, Hannes; Lukin, Ruslan; Lang, Lucas; Reine, Simen; Pedersen, Thomas Bondo; De Bin, Riccardo; Balcells, David. Deep learning metal complex properties with natural quantum graphs. Digital Discovery 2023 ;Volume 2.(3) p. 618-633 UiO |
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2021
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| 3. | Dundas, Karen Oda Hjorth; Beerepoot, Maarten; Ringholm, Magnus; Reine, Simen Sommerfelt; Bast, Radovan; List, Nanna Holmgaard; Kongsted, Jacob; Ruud, Kenneth; Olsen, Jógvan Magnus Haugaard. Harmonic Infrared and Raman Spectra in Molecular Environments Using the Polarizable Embedding Model. Journal of Chemical Theory and Computation 2021 ;Volume 17.(6) p. 3599-3617 UiT UiO |
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2020
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| 4. | Olsen, Jógvan Magnus Haugaard; Reine, Simen Sommerfelt; Vahtras, Olav; Kjellgren, Erik; Reinholdt, Peter; Dundas, Karen O.H; Li, Xin; Cukras, Janusz; Ringholm, Magnus; Hedegård, Erik Donovan; Di Remigio, Roberto; List, Nanna H.; Faber, Rasmus; Tenorio, Bruno Nunes Cabral; Bast, Radovan; Pedersen, Thomas Bondo; Rinkevicius, Zilvinas; Sauer, Stephan P. A.; Mikkelsen, Kurt V.; Kongsted, Jacob; Coriani, Sonia; Ruud, Kenneth; Helgaker, Trygve; Jensen, Hans Jørgen Aa.; Norman, Patrick. Dalton Project: A Python platform for molecular- and electronic-structure simulations of complex systems. Journal of Chemical Physics 2020 ;Volume 152.(21) UiT UiO |
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| 5. | Reine, Simen Sommerfelt. The Dalton Project. MMQC 2020; 2020-03-01 - 2020-03-06 UiO |
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| 6. | Ruud, Kenneth; Ringholm, Magnus; Bast, Radovan; Friese, Daniel Henrik; Gao, Bin; Jonsson, Dan Johan; Reine, Simen Sommerfelt. OpenRSP Version v.1.0.0. Utgitt som åpen-kildekode-programvare på https://github.com/openrsp/openrsp/releases/tag/v1.0.0 2020 UiO UiT |
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2018
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| 7. | Kumar, Chandan; Fliegl, Heike; Jensen, Frank; Teale, Andrew Michael; Reine, Simen Sommerfelt; Kjærgaard, Thomas. Accelerating Kohn‐Sham response theory using density fitting and the auxiliary‐density‐matrix method. International Journal of Quantum Chemistry 2018 ;Volume 118.(16) p. 1-21 UiO |
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| 8. | Ruud, Kenneth; Ringholm, Magnus; Bast, Radovan; Friese, Daniel Henrik; Gao, Bin; Jonsson, Dan Johan; Reine, Simen Sommerfelt; Thorvaldsen, Andreas johan. OpenRSP Version v.1.0.0-alpha. Utgitt som åpen-kildekode-programvare på https://github.com/openrsp/openrsp/releases/tag/v1.0.0-alpha 2018 UiT |
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2017
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| 9. | Wirz, Lukas Nico; Reine, Simen Sommerfelt; Pedersen, Thomas Bondo. On Resolution-of-the-Identity Electron Repulsion Integral Approximations and Variational Stability. Journal of Chemical Theory and Computation 2017 ;Volume 13.(10) p. 4897-4906 UiO |
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2016
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| 10. | Baudin, Pablo; Ettenhuber, Patrick; Reine, Simen Sommerfelt; Kristensen, Kasper; Kjærgaard, Thomas. Efficient linear-scaling second-order Møller-Plesset perturbation theory: The divide-expand-consolidate RI-MP2 model. Journal of Chemical Physics 2016 ;Volume 144.(5) UiO |
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| 11. | Rebolini, Elisa; Izsak, Robert; Reine, Simen Sommerfelt; Helgaker, Trygve; Pedersen, Thomas Bondo. Comparison of three efficient approximate exact-exchange algorithms: chain-of-spheres, pair-atomic resolution of the identity, and the auxiliary density matrix method. 8th Molecular Quantum Mechanics 2016; 2016-06-26 - 2016-07-01 UiO |
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| 12. | Rebolini, Elisa; Izsak, Robert; Reine, Simen Sommerfelt; Helgaker, Trygve; Pedersen, Thomas Bondo. Comparison of Three Efficient Approximate Exact-Exchange Algorithms: The Chain-of-Spheres Algorithm, Pair-Atomic Resolution-of-the-Identity Method, and Auxiliary Density Matrix Method. Journal of Chemical Theory and Computation 2016 ;Volume 12. p. 3514-3522 UiO |
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| 13. | Ringholm, Magnus; Bast, Radovan; Friese, Daniel Henrik; Gao, Bin; Jonsson, Dan Johan; Ruud, Kenneth; Thorvaldsen, Andreas johan; Cornaton, Yann; Louant, Orian; Reine, Simen Sommerfelt. Analytic high-order properties with OpenRSP. COST MOLIM WG3 Meeting 2016; 2016-03-21 - 2016-03-22 UiO UiT |
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| 14. | Wang, Yang Min; Hattig, Christof; Reine, Simen Sommerfelt; Valeev, Edward; Kjærgaard, Thomas; Kristensen, Kasper. Explicitly correlated second-order Møller-Plesset perturbation theory in a Divide-Expand-Consolidate (DEC) context. Journal of Chemical Physics 2016 ;Volume 144.(20) UiO |
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| 15. | Wirz, Lukas Nico; Reine, Simen Sommerfelt; Pedersen, Thomas Bondo; Helgaker, Trygve. Efficient auxiliary bases for the non-robust pair atomic resolution of the identity (PARI) method. 8th Molecular Quantum Mechanics 2016; 2016-06-26 - 2016-07-01 UiO |
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2015
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| 16. | Bugeanu, Monica; Di Remigio, Roberto; Mozgawa, Krzysztof; Reine, Simen Sommerfelt; Harbrecht, Helmut; Frediani, Luca. Wavelet formulation of the polarizable continuum model. II. Use of piecewise bilinear boundary elements. Physical Chemistry, Chemical Physics - PCCP 2015 ;Volume 17.(47) p. 31566-31581 UiT UiO |
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| 17. | Helgaker, Trygve; Reine, Simen Sommerfelt. Fremtidens nanomedisiner bygger på kvantekjemi. Apollon [Journal] 2015-01-29 UiO |
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| 18. | Ryding, Mauritz Johan Olof; Izsak, Robert; Merlot, Patrick; Reine, Simen Sommerfelt; Helgaker, Trygve; Uggerud, Einar. Geometry of the magic number H+(H2O)21 water cluster by proxy. Physical Chemistry, Chemical Physics - PCCP 2015 ;Volume 17. p. 5466-5473 UiO |
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| 19. | Samdal, Svein; Møllendal, Harald; Reine, Simen Sommerfelt; Guillemin, Jean-Claude. Ring planarity problem of 2-oxazoline revisited using microwave spectroscopy and quantum chemical calculations. Journal of Physical Chemistry A 2015 ;Volume 119.(20) p. 4875-4884 UiO |
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| 20. | Trøyflat, Jostein. Efficient methods for self-consistent field calculation of molecules in finite magnetic fields. Kjemisk Institutt: Universitetet i Oslo 2015 44 p. UiO |
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2014
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| 21. | Aidas, Kestutis; Angeli, Celestino; Bak, Keld L.; Bakken, Vebjørn; Bast, Radovan; Boman, Linus; Christiansen, Ove; Cimiraglia, Renzo; Coriani, Sonja; Dahle, Pål; Dalskov, Erik K.; Ekström, Ulf Egil; Enevoldsen, Thomas; Eriksen, Janus J.; Ettenhuber, Patrick; Fernández, Berta; Ferrighi, Lara; Fliegl, Heike; Frediani, Luca; Hald, Kasper; Halkier, Asger; Hattig, Christof; Heiberg, Hanne; Helgaker, Trygve; Hennum, Alf Christian; Hettema, Hinne; Hjertenæs, Eirik; Høst, Stine; Høyvik, Ida Marie; Iozzi, Maria Francesca; Jansik, Brannislav; Jensen, Hans-Jørgen Aa.; Jonsson, Dan Johan; Jørgensen, Poul; Kauczor, Johanna; Kirpekar, Sheela; Kjærgaard, Thomas; Klopper, Wim; Knecht, Stefan; Kobayashi, Rika; Koch, Henrik; Kongsted, Jacob; Krapp, Andreas; Kristensen, Kasper; Ligabue, Andrea; Lutnæs, Ola B.; Melo, Juan I.; Mikkelsen, Kurt V.; Myhre, Rolf Heilemann; Neiss, Christian; Nielsen, Christian B.; Norman, Patrick; Olsen, Jeppe; Olsen, Jogvan Magnus H.; Osted, Anders; Packer, Martin J.; Pawlowski, Filip; Pedersen, Thomas Bondo; Provasi, Patricio F.; Reine, Simen Sommerfelt; Rinkevicius, Zilvinas; Ruden, Torgeir A.; Ruud, Kenneth; Rybkin, Vladimir V.; Salek, Pawel; Samson, Claire C. M.; Sanchez de Meras, Alfredo; Saue, Trond; Sauer, Stephan P. A.; Schimmelpfennig, Bernd; Sneskov, Kristian; Steindal, Arnfinn Hykkerud; Sylvester-Hvid, Kristian O.; Taylor, Peter R.; Teale, Andrew M.; Tellgren, Erik; Tew, David P.; Thorvaldsen, Andreas J.; Thøgersen, Lea; Vahtras, Olav; Watson, Mark A.; Wilson, David J. D.; Ziolkowski, Marcin; Ågren, Hans. The Dalton quantum chemistry program system. Wiley Interdisciplinary Reviews. Computational Molecular Science 2014 ;Volume 4.(3) p. 269-284 NTNU UiT NR FFI UiO MET |
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| 22. | Merlot, Patrick; Izsak, Robert; Borgoo, Alex; Kjærgaard, Thomas; Helgaker, Trygve; Reine, Simen Sommerfelt. Charge-constrained auxiliary-density-matrix methods for the Hartree-Fock exchange contribution. Journal of Chemical Physics 2014 ;Volume 141.(9) UiO |
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| 23. | Reine, Simen Sommerfelt; Helgaker, Trygve; Merlot, Patrick; Kjærgaard, Thomas; Borgoo, Alex; Izsak, Robert. Charge-constrained auxiliary-density-matrix methods for the Hartree-Fock exchange contribution. WATOC 2014; 2014-10-05 - 2014-10-10 UiO |
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2013
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| 24. | Kristensen, Kasper; Kjærgaard, Thomas; Høyvik, Ida-Marie; Ettenhuber, Patrick; Jørgensen, Poul; Jansik, Branislav; Reine, Simen Sommerfelt; Jakowski, Jacek. The divide-expand-consolidate MP2 scheme goes massively parallel. Molecular Physics 2013 ;Volume 111.(9-11) p. 1196-1210 UiO |
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| 25. | Merlot, Patrick; Kjærgaard, Thomas; Helgaker, Trygve; Lindh, Roland; Aquilante, Francesco; Reine, Simen Sommerfelt; Pedersen, Thomas Bondo. Attractive electron-electron interactions within robust local fitting approximations. Journal of Computational Chemistry 2013 ;Volume 34.(17) p. 1486-1496 UiO |
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| 26. | Rybkin, Vladimir; Simakov, Anton; Bakken, Vebjørn; Reine, Simen Sommerfelt; Kjærgaard, Thomas; Helgaker, Trygve; Uggerud, Einar. Insights into the dynamics of evaporation and proton migration in protonated water clusters from large-scale bornoppenheimer direct dynamics. Journal of Computational Chemistry 2013 ;Volume 34.(7) p. 533-544 UiO |
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2012
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| 27. | Kristensen, Kasper; Høyvik, Ida-Marie; Jansik, Branislav; Jørgensen, Poul; Kjærgaard, Thomas; Reine, Simen Sommerfelt; Jakowski, Jacek. MP2 energy and density for large molecular systems with internal error control using the Divide-Expand-Consolidate scheme. Physical Chemistry, Chemical Physics - PCCP 2012 ;Volume 14.(45) p. 15706-15714 UiO |
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| 28. | Kristensen, Kasper; Jørgensen, Poul; Jansik, Branislav; Kjærgaard, Thomas; Reine, Simen Sommerfelt. Molecular gradient for second-order Moller-Plesset perturbation theory using the divide-expand-consolidate (DEC) scheme. Journal of Chemical Physics 2012 ;Volume 137.(11) p. - UiO |
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| 29. | Reine, Simen Sommerfelt; Helgaker, Trygve; Lindh, Roland. Multi-electron integrals. Wiley Interdisciplinary Reviews. Computational Molecular Science 2012 ;Volume 2.(2) p. 290-303 UiO |
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| 30. | Tellgren, Erik; Reine, Simen Sommerfelt; Helgaker, Trygve. Analytical GIAO and hybrid-basis integral derivatives: application to geometry optimization of molecules in strong magnetic fields. Physical Chemistry, Chemical Physics - PCCP 2012 ;Volume 14.(26) p. 9492-9499 UiO |
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2010
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| 31. | Reine, Simen Sommerfelt; Krapp, Andreas; Iozzi, Maria Francesca; Bakken, Vebjørn; Helgaker, Trygve; Pawlowski, Filip; Salek, Pawel. An efficient density-functional-theory force evaluation for large molecular systems. Journal of Chemical Physics 2010 ;Volume 133.(4) p. - UiO |
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2009
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| 32. | Reine, Simen Sommerfelt. Density functional theory for large molecular systems. : Universitetet i Oslo 2009 UiO |
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2008
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| 33. | Reine, Simen Sommerfelt; Tellgren, Erik; Krapp, Andreas; Kjærgaard, Thomas; Helgaker, Trygve; Jansik, Branislav; Høst, Stinne; Salek, Pawel. Variational and robust density fitting of four-center two-electron integrals in local metrics. Journal of Chemical Physics 2008 ;Volume 129.(10) UiO |
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| 34. | Host, S; Jansik, B; Olsen, J; Jorgensen, P; Reine, Simen Sommerfelt; Helgaker, Trygve. A ground-state-directed optimization scheme for the Kohn-Sham energy. Physical Chemistry, Chemical Physics - PCCP 2008 ;Volume 10. p. 5344-5348 UiO |
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2007
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| 35. | Coriani, Sonia; Høst, Stinne; Jansik, Branislav; Thøgersen, Lea; Olsen, Jeppe; Jørgensen, Poul; Reine, Simen Sommerfelt; Pawlowski, Filip Ludwik; Helgaker, Trygve; Salek, Pawel. Linear-scaling implementation of molecular response theory in self-consistent field electronic-structure theory. Journal of Chemical Physics 2007 ;Volume 126. UiO |
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| 36. | Salek, Pawel; Høst, Stinne; Thøgersen, Lea; Jørgensen, Poul; Manninen, Pekka; Olsen, Jeppe; Jansik, Branislav; Reine, Simen Sommerfelt; Pawlowski, Filip Ludwik; Tellgren, Erik; Helgaker, Trygve; Coriani, Sonia. Linear-scaling implementation of molecular electronic self-consistent field theory. Journal of Chemical Physics 2007 ;Volume 126. UiO |
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| 37. | Reine, Simen Sommerfelt. Density-Fitting for Coulomb and Exchange. Linsca møte; 2007-12-05 - 2007-12-05 UiO |
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| 38. | Reine, Simen Sommerfelt. Linear Scaling DFT. Researcher Meeting CTCC; 2007-10-17 - 2007-10-17 UiO |
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| 39. | Reine, Simen Sommerfelt. Towards Linear Scaling DFT. Norwegian Theoretical Chemistry; 2007-11-08 - 2007-11-11 UiO |
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| 40. | Reine, Simen Sommerfelt. Towards Linear Scaling DFT. CTCC Seminar; 2007-11-02 - 2007-11-02 UiO |
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| 41. | Reine, Simen Sommerfelt. Towards linear scaling HF and DFT in DALTON. Seminar for forskningsgruppe; 2007-01-22 - 2007-01-22 UiO |
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| 42. | Reine, Simen Sommerfelt; Tellgren, Erik; Helgaker, Trygve. A unified scheme for the calculation of differentiated and undifferentiated molecular integrals over solid-harmonic Gaussians. Physical Chemistry, Chemical Physics - PCCP 2007 ;Volume 9. p. 4771-4779 UiO |
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2006
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| 43. | Reine, Simen Sommerfelt. Linear Scaling Density–Fitted Coulomb Evaluation. Møte; 2006-06-12 - 2006-06-18 UiO |
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| 44. | Reine, Simen Sommerfelt. Towards linear scaling HF and DFT in DALTON. The 9th DIRAC meeting; 2006-08-25 - 2006-08-27 UiO |
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| 45. | Reine, Simen Sommerfelt; Helgaker, Trygve. Linear Scaling Density-Fitted Coulomb Evaluation. The 9th Sostrup Summer School; 2006-06-25 - 2006-07-07 UiO |
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| 46. | Reine, Simen Sommerfelt; Helgaker, Trygve. Linear Scaling Density-Fitted Coulomb Evaluation. The XIIth International Congress of Quantum Chemistry; 2006-05-21 - 2006-05-26 UiO |
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2004
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| 47. | Reine, Simen Sommerfelt. Quantum Monte Carlo simulations of atoms. Quantum-chemistry SUP meeting November 2004; 2004-11-09 - 2004-11-10 UiO |
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