Simen Sommerfelt Reine

Senior Engineer - Theoretical chemistry
Image of Simen Sommerfelt Reine
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Phone +47-22858149
Room V220
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Visiting address Sem Sælands vei 26 None 0371 OSLO
Postal address Postboks 1033 0315 OSLO
Other affiliations Department of Chemistry
Tags: Chemistry, Theoretical chemistry

Publications

  • Baudin, Pablo; Ettenhuber, Patrick; Reine, Simen Sommerfelt; Kristensen, Kasper & Kjærgaard, Thomas (2016). Efficient linear-scaling second-order Møller-Plesset perturbation theory: The divide-expand-consolidate RI-MP2 model. Journal of Chemical Physics.  ISSN 0021-9606.  144(5) . doi: 10.1063/1.4940732
  • Rebolini, Elisa; Izsak, Robert; Reine, Simen Sommerfelt; Helgaker, Trygve & Pedersen, Thomas Bondo (2016). 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.  ISSN 1549-9618.  12, s 3514- 3522 . doi: http://dx.doi.org/DOI:10.1021/acs.jctc.6b00074
  • Wang, Yang Min; Hattig, Christof; Reine, Simen Sommerfelt; Valeev, Edward; Kjærgaard, Thomas & Kristensen, Kasper (2016). Explicitly correlated second-order Møller-Plesset perturbation theory in a Divide-Expand-Consolidate (DEC) context. Journal of Chemical Physics.  ISSN 0021-9606.  144(20) . doi: 10.1063/1.4951696
  • Bugeanu, Monica; Di Remigio, Roberto; Mozgawa, Krzysztof; Reine, Simen Sommerfelt; Harbrecht, Helmut & Frediani, Luca (2015). Wavelet formulation of the polarizable continuum model. II. Use of piecewise bilinear boundary elements. Physical Chemistry, Chemical Physics - PCCP.  ISSN 1463-9076.  17(47), s 31566- 31581 . doi: 10.1039/c5cp03410h Full text in Research Archive
  • Ryding, Mauritz Johan Olof; Izsak, Robert; Merlot, Patrick; Reine, Simen Sommerfelt; Helgaker, Trygve & Uggerud, Einar (2015). Geometry of the magic number H+(H2O)21 water cluster by proxy. Physical Chemistry, Chemical Physics - PCCP.  ISSN 1463-9076.  17, s 5466- 5473 . doi: 10.1039/C4CP05246C
  • Samdal, Svein; Møllendal, Harald; Reine, Simen Sommerfelt & Guillemin, Jean-Claude (2015). Ring planarity problem of 2-oxazoline revisited using microwave spectroscopy and quantum chemical calculations . Journal of Physical Chemistry A.  ISSN 1089-5639.  119(20), s 4875- 4884 . doi: 10.1021/acs.jpca.5b02528
  • 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 (2014). The Dalton quantum chemistry program system. Wiley Interdisciplinary Reviews. Computational Molecular Science.  ISSN 1759-0876.  4(3), s 269- 284 . doi: 10.1002/wcms.1172
  • Merlot, Patrick; Izsak, Robert; Borgoo, Alex; Kjærgaard, Thomas; Helgaker, Trygve & Reine, Simen Sommerfelt (2014). Charge-constrained auxiliary-density-matrix methods for the Hartree-Fock exchange contribution. Journal of Chemical Physics.  ISSN 0021-9606.  141(9) . doi: 10.1063/1.4894267
  • Kristensen, Kasper; Kjærgaard, Thomas; Høyvik, Ida-Marie; Ettenhuber, Patrick; Jørgensen, Poul; Jansik, Branislav; Reine, Simen Sommerfelt & Jakowski, Jacek (2013). The divide-expand-consolidate MP2 scheme goes massively parallel. Molecular Physics.  ISSN 0026-8976.  111(9-11), s 1196- 1210 . doi: 10.1080/00268976.2013.783941
  • Merlot, Patrick; Kjærgaard, Thomas; Helgaker, Trygve; Lindh, Roland; Aquilante, Francesco; Reine, Simen Sommerfelt & Pedersen, Thomas Bondo (2013). Attractive electron-electron interactions within robust local fitting approximations. Journal of Computational Chemistry.  ISSN 0192-8651.  34(17), s 1486- 1496 . doi: 10.1002/jcc.23284
  • Rybkin, Vladimir; Simakov, Anton; Bakken, Vebjørn; Reine, Simen Sommerfelt; Kjærgaard, Thomas; Helgaker, Trygve & Uggerud, Einar (2013). Insights into the dynamics of evaporation and proton migration in protonated water clusters from large-scale bornoppenheimer direct dynamics. Journal of Computational Chemistry.  ISSN 0192-8651.  34(7), s 533- 544 . doi: 10.1002/jcc.23162
  • Kristensen, Kasper; Høyvik, Ida-Marie; Jansik, Branislav; Jørgensen, Poul; Kjærgaard, Thomas; Reine, Simen Sommerfelt & Jakowski, Jacek (2012). MP2 energy and density for large molecular systems with internal error control using the Divide-Expand-Consolidate scheme. Physical Chemistry, Chemical Physics - PCCP.  ISSN 1463-9076.  14(45), s 15706- 15714 . doi: 10.1039/c2cp41958k
  • Kristensen, Kasper; Jørgensen, Poul; Jansik, Branislav; Kjærgaard, Thomas & Reine, Simen Sommerfelt (2012). Molecular gradient for second-order Moller-Plesset perturbation theory using the divide-expand-consolidate (DEC) scheme. Journal of Chemical Physics.  ISSN 0021-9606.  137(11) . doi: 10.1063/1.4752432
  • Reine, Simen Sommerfelt; Helgaker, Trygve & Lindh, Roland (2012). Multi-electron integrals. Wiley Interdisciplinary Reviews. Computational Molecular Science.  ISSN 1759-0876.  2(2), s 290- 303 . doi: 10.1002/wcms.78
  • Tellgren, Erik; Reine, Simen Sommerfelt & Helgaker, Trygve (2012). Analytical GIAO and hybrid-basis integral derivatives: application to geometry optimization of molecules in strong magnetic fields. Physical Chemistry, Chemical Physics - PCCP.  ISSN 1463-9076.  14(26), s 9492- 9499 . doi: 10.1039/c2cp40965h
  • Reine, Simen Sommerfelt; Krapp, Andreas; Iozzi, Maria Francesca; Bakken, Vebjørn; Helgaker, Trygve; Pawlowski, Filip & Salek, Pawel (2010). An efficient density-functional-theory force evaluation for large molecular systems. Journal of Chemical Physics.  ISSN 0021-9606.  133(4) . doi: 10.1063/1.3459061
  • Reine, Simen Sommerfelt; Tellgren, Erik; Krapp, Andreas; Kjærgaard, Thomas; Helgaker, Trygve; Jansik, Branislav; Høst, Stinne & Salek, Pawel (2008). Variational and robust density fitting of four-center two-electron integrals in local metrics. Journal of Chemical Physics.  ISSN 0021-9606.  129(10) . doi: 10.1063/1.2956507
  • Host, S; Jansik, B; Olsen, J; Jorgensen, P; Reine, Simen Sommerfelt & Helgaker, Trygve (2008). A ground-state-directed optimization scheme for the Kohn-Sham energy. Physical Chemistry, Chemical Physics - PCCP.  ISSN 1463-9076.  10, s 5344- 5348 . doi: 10.1039/b807639a
  • Coriani, Sonia; Høst, Stinne; Jansik, Branislav; Thøgersen, Lea; Olsen, Jeppe; Jørgensen, Poul; Reine, Simen Sommerfelt; Pawlowski, Filip Ludwik; Helgaker, Trygve & Salek, Pawel (2007). Linear-scaling implementation of molecular response theory in self-consistent field electronic-structure theory. Journal of Chemical Physics.  ISSN 0021-9606.  126
  • 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 (2007). Linear-scaling implementation of molecular electronic self-consistent field theory. Journal of Chemical Physics.  ISSN 0021-9606.  126
  • Reine, Simen Sommerfelt; Tellgren, Erik & Helgaker, Trygve (2007). A unified scheme for the calculation of differentiated and undifferentiated molecular integrals over solid-harmonic Gaussians. Physical Chemistry, Chemical Physics - PCCP.  ISSN 1463-9076.  9, s 4771- 4779 . doi: 10.1039/b705594c

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  • Rebolini, Elisa; Izsak, Robert; Reine, Simen Sommerfelt; Helgaker, Trygve & Pedersen, Thomas Bondo (2016). Comparison of three efficient approximate exact-exchange algorithms: chain-of-spheres, pair-atomic resolution of the identity, and the auxiliary density matrix method.
  • Ringholm, Magnus; Bast, Radovan; Friese, Daniel Henrik; Gao, Bin; Jonsson, Dan Johan; Ruud, Kenneth; Thorvaldsen, Andreas johan; Cornaton, Yann; Louant, Orian & Reine, Simen Sommerfelt (2016). Analytic high-order properties with OpenRSP.
  • Wirz, Lukas Nico; Reine, Simen Sommerfelt; Pedersen, Thomas Bondo & Helgaker, Trygve (2016). Efficient auxiliary bases for the non-robust pair atomic resolution of the identity (PARI) method.
  • Helgaker, Trygve & Reine, Simen Sommerfelt (2015, 29. januar). Fremtidens nanomedisiner bygger på kvantekjemi. [Tidsskrift].  Apollon.
  • Reine, Simen Sommerfelt; Helgaker, Trygve; Merlot, Patrick; Kjærgaard, Thomas; Borgoo, Alex & Izsak, Robert (2014). Charge-constrained auxiliary-density-matrix methods for the Hartree-Fock exchange contribution.
  • Reine, Simen Sommerfelt; Helgaker, Trygve & Pawlowski, Filip (2009). Density functional theory for large molecular systems .
  • Reine, Simen Sommerfelt (2007). Density-Fitting for Coulomb and Exchange.
  • Reine, Simen Sommerfelt (2007). Linear Scaling DFT.
  • Reine, Simen Sommerfelt (2007). Towards Linear Scaling DFT.
  • Reine, Simen Sommerfelt (2007). Towards Linear Scaling DFT.
  • Reine, Simen Sommerfelt (2007). Towards linear scaling HF and DFT in DALTON.
  • Reine, Simen Sommerfelt (2006). Linear Scaling Density–Fitted Coulomb Evaluation.
  • Reine, Simen Sommerfelt (2006). Towards linear scaling HF and DFT in DALTON.
  • Reine, Simen Sommerfelt & Helgaker, Trygve (2006). Linear Scaling Density-Fitted Coulomb Evaluation.
  • Reine, Simen Sommerfelt & Helgaker, Trygve (2006). Linear Scaling Density-Fitted Coulomb Evaluation.
  • Reine, Simen Sommerfelt (2004). Quantum Monte Carlo simulations of atoms.

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Published Nov. 11, 2010 9:00 AM - Last modified Sep. 24, 2012 1:12 PM