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Showing results 1-44 of 44

2020
1 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)
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2 Reine, Simen Sommerfelt.
The Dalton Project. MMQC 2020; 2020-03-01 - 2020-03-06
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3 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
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2018
4 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
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5 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
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2017
6 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
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2016
7 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)
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8 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
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9 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
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10 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
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11 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)
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12 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
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2015
13 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
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14 Helgaker, Trygve; Reine, Simen Sommerfelt.
Fremtidens nanomedisiner bygger på kvantekjemi. Apollon [Journal] 2015-01-29
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15 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
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16 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
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17 Trøyflat, Jostein.
Efficient methods for self-consistent field calculation of molecules in finite magnetic fields. Kjemisk Institutt: Universitetet i Oslo 2015 44 p.
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2014
18 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
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19 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)
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20 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
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2013
21 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
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22 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
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23 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
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2012
24 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
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25 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. -
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26 Reine, Simen Sommerfelt; Helgaker, Trygve; Lindh, Roland.
Multi-electron integrals. Wiley Interdisciplinary Reviews. Computational Molecular Science 2012 ;Volume 2.(2) p. 290-303
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27 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
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2010
28 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. -
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2009
29 Reine, Simen Sommerfelt.
Density functional theory for large molecular systems. : Universitetet i Oslo 2009
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2008
30 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)
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31 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
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2007
32 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.
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33 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.
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34 Reine, Simen Sommerfelt.
Density-Fitting for Coulomb and Exchange. Linsca møte; 2007-12-05 - 2007-12-05
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35 Reine, Simen Sommerfelt.
Linear Scaling DFT. Researcher Meeting CTCC; 2007-10-17 - 2007-10-17
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36 Reine, Simen Sommerfelt.
Towards Linear Scaling DFT. Norwegian Theoretical Chemistry; 2007-11-08 - 2007-11-11
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37 Reine, Simen Sommerfelt.
Towards Linear Scaling DFT. CTCC Seminar; 2007-11-02 - 2007-11-02
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38 Reine, Simen Sommerfelt.
Towards linear scaling HF and DFT in DALTON. Seminar for forskningsgruppe; 2007-01-22 - 2007-01-22
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39 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
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2006
40 Reine, Simen Sommerfelt.
Linear Scaling Density–Fitted Coulomb Evaluation. Møte; 2006-06-12 - 2006-06-18
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41 Reine, Simen Sommerfelt.
Towards linear scaling HF and DFT in DALTON. The 9th DIRAC meeting; 2006-08-25 - 2006-08-27
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42 Reine, Simen Sommerfelt; Helgaker, Trygve.
Linear Scaling Density-Fitted Coulomb Evaluation. The 9th Sostrup Summer School; 2006-06-25 - 2006-07-07
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43 Reine, Simen Sommerfelt; Helgaker, Trygve.
Linear Scaling Density-Fitted Coulomb Evaluation. The XIIth International Congress of Quantum Chemistry; 2006-05-21 - 2006-05-26
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2004
44 Reine, Simen Sommerfelt.
Quantum Monte Carlo simulations of atoms. Quantum-chemistry SUP meeting November 2004; 2004-11-09 - 2004-11-10
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