Simen Reine

Senior Engineer - Theoretical chemistry
Image of Simen Reine
Norwegian version of this page
Phone +47 22858149
Room V220
Username
Visiting address Sem Sælands vei 26 0371 Oslo
Postal address Postboks 1033 0315 Oslo
Tags: Chemistry, Theoretical chemistry

Publications

  • Dundas, Karen Oda Hjorth; Beerepoot, Maarten; Ringholm, Magnus; Reine, Simen Sommerfelt; Bast, Radovan & List, Nanna Holmgaard [Show all 8 contributors for this article] (2021). Harmonic Infrared and Raman Spectra in Molecular Environments Using the Polarizable Embedding Model. Journal of Chemical Theory and Computation. ISSN 1549-9618. 17(6), p. 3599–3617. doi: 10.1021/acs.jctc.0c01323. Full text in Research Archive
  • Olsen, Jógvan Magnus Haugaard; Reine, Simen Sommerfelt; Vahtras, Olav; Kjellgren, Erik; Reinholdt, Peter & Dundas, Karen O.H [Show all 24 contributors for this article] (2020). Dalton Project: A Python platform for molecular- and electronic-structure simulations of complex systems. Journal of Chemical Physics. ISSN 0021-9606. 152(21). doi: 10.1063/1.5144298. Full text in Research Archive
  • Kumar, Chandan; Fliegl, Heike; Jensen, Frank; Teale, Andrew Michael; Reine, Simen Sommerfelt & Kjærgaard, Thomas (2018). Accelerating Kohn‐Sham response theory using density fitting and the auxiliary‐density‐matrix method. International Journal of Quantum Chemistry. ISSN 0020-7608. 118(16), p. 1–21. doi: 10.1002/qua.25639. Full text in Research Archive
  • Wirz, Lukas Nico; Reine, Simen Sommerfelt & Pedersen, Thomas Bondo (2017). On Resolution-of-the-Identity Electron Repulsion Integral Approximations and Variational Stability. Journal of Chemical Theory and Computation. ISSN 1549-9618. 13(10), p. 4897–4906. doi: 10.1021/acs.jctc.7b00801. Full text in Research Archive
  • 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, p. 3514–3522. doi: 10.1021/acs.jctc.6b00074.
  • 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.
  • 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), p. 31566–31581. doi: 10.1039/c5cp03410h. Full text in Research Archive
  • 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), p. 4875–4884. doi: 10.1021/acs.jpca.5b02528.
  • 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, p. 5466–5473. doi: 10.1039/C4CP05246C.
  • 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.
  • Aidas, Kestutis; Angeli, Celestino; Bak, Keld L.; Bakken, Vebjørn; Bast, Radovan & Boman, Linus [Show all 82 contributors for this article] (2014). The Dalton quantum chemistry program system. Wiley Interdisciplinary Reviews. Computational Molecular Science. ISSN 1759-0876. 4(3), p. 269–284. doi: 10.1002/wcms.1172. Full text in Research Archive
  • Kristensen, Kasper; Kjærgaard, Thomas; Høyvik, Ida-Marie; Ettenhuber, Patrick; Jørgensen, Poul & Jansik, Branislav [Show all 8 contributors for this article] (2013). The divide-expand-consolidate MP2 scheme goes massively parallel. Molecular Physics. ISSN 0026-8976. 111(9-11), p. 1196–1210. doi: 10.1080/00268976.2013.783941.
  • Merlot, Patrick; Kjærgaard, Thomas; Helgaker, Trygve; Lindh, Roland; Aquilante, Francesco & Reine, Simen Sommerfelt [Show all 7 contributors for this article] (2013). Attractive electron-electron interactions within robust local fitting approximations. Journal of Computational Chemistry. ISSN 0192-8651. 34(17), p. 1486–1496. doi: 10.1002/jcc.23284.
  • Rybkin, Vladimir; Simakov, Anton; Bakken, Vebjørn; Reine, Simen Sommerfelt; Kjærgaard, Thomas & Helgaker, Trygve [Show all 7 contributors for this article] (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), p. 533–544. doi: 10.1002/jcc.23162.
  • Kristensen, Kasper; Høyvik, Ida-Marie; Jansik, Branislav; Jørgensen, Poul; Kjærgaard, Thomas & Reine, Simen Sommerfelt [Show all 7 contributors for this article] (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), p. 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.
  • 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), p. 9492–9499. doi: 10.1039/c2cp40965h.
  • Reine, Simen Sommerfelt; Helgaker, Trygve & Lindh, Roland (2012). Multi-electron integrals. Wiley Interdisciplinary Reviews. Computational Molecular Science. ISSN 1759-0876. 2(2), p. 290–303. doi: 10.1002/wcms.78.
  • Reine, Simen Sommerfelt; Krapp, Andreas; Iozzi, Maria Francesca; Bakken, Vebjørn; Helgaker, Trygve & Pawlowski, Filip [Show all 7 contributors for this article] (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.
  • 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, p. 5344–5348. doi: 10.1039/b807639a.
  • Reine, Simen Sommerfelt; Tellgren, Erik; Krapp, Andreas; Kjærgaard, Thomas; Helgaker, Trygve & Jansik, Branislav [Show all 8 contributors for this article] (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.
  • Salek, Pawel; Høst, Stinne; Thøgersen, Lea; Jørgensen, Poul; Manninen, Pekka & Olsen, Jeppe [Show all 12 contributors for this article] (2007). Linear-scaling implementation of molecular electronic self-consistent field theory. Journal of Chemical Physics. ISSN 0021-9606. 126.
  • Coriani, Sonia; Høst, Stinne; Jansik, Branislav; Thøgersen, Lea; Olsen, Jeppe & Jørgensen, Poul [Show all 10 contributors for this article] (2007). Linear-scaling implementation of molecular response theory in self-consistent field electronic-structure 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, p. 4771–4779. doi: 10.1039/b705594c.

View all works in Cristin

  • Reine, Simen Sommerfelt (2020). The Dalton Project.
  • Ruud, Kenneth; Ringholm, Magnus; Bast, Radovan; Friese, Daniel Henrik; Gao, Bin & Jonsson, Dan Johan (2020). OpenRSP Version v.1.0.0.
  • Ruud, Kenneth; Ringholm, Magnus; Bast, Radovan; Friese, Daniel Henrik; Gao, Bin & Jonsson, Dan Johan [Show all 7 contributors for this article] (2018). OpenRSP Version v.1.0.0-alpha.
  • Ringholm, Magnus; Bast, Radovan; Friese, Daniel Henrik; Gao, Bin; Jonsson, Dan Johan & Ruud, Kenneth [Show all 9 contributors for this article] (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.
  • 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.
  • Helgaker, Trygve & Reine, Simen Sommerfelt (2015). Fremtidens nanomedisiner bygger på kvantekjemi. [Journal]. 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 (2007). Towards Linear Scaling DFT.
  • Reine, Simen Sommerfelt (2007). Towards Linear Scaling DFT.
  • Reine, Simen Sommerfelt (2007). Linear Scaling DFT.
  • Reine, Simen Sommerfelt (2007). Density-Fitting for Coulomb and Exchange.
  • Reine, Simen Sommerfelt (2007). Towards linear scaling HF and DFT in DALTON.
  • Reine, Simen Sommerfelt (2006). Towards linear scaling HF and DFT in DALTON.
  • Reine, Simen Sommerfelt (2006). Linear Scaling Density–Fitted Coulomb Evaluation.
  • 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.
  • Trøyflat, Jostein; Helgaker, Trygve; Tellgren, Erik & Reine, Simen Sommerfelt (2015). Efficient methods for self-consistent field calculation of molecules in finite magnetic fields. Universitetet i Oslo.
  • Reine, Simen Sommerfelt; Helgaker, Trygve & Pawlowski, Filip (2009). Density functional theory for large molecular systems. Universitetet i Oslo.

View all works in Cristin

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