Aarhus University Seal / Aarhus Universitets segl

Kasper Kristensen

  1. 2017
  2. Published

    Correlated natural transition orbital framework for low-scaling excitation energy calculations (CorNFLEx). / Baudin, Pablo; Kristensen, Kasper.

    In: Journal of Chemical Physics, Vol. 146, No. 21, 214114, 07.06.2017.

    Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaperJournal articleResearchpeer-review

  3. Published

    CC2 oscillator strengths within the local framework for calculating excitation energies (LoFEx). / Baudin, Pablo; Kjærgaard, Thomas; Kristensen, Kasper.

    In: Journal of Chemical Physics, Vol. 146, No. 14, 12.04.2017, p. 144107.

    Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaperJournal articleResearchpeer-review

  4. Published

    A local framework for calculating coupled cluster singles and doubles excitation energies (LoFEx-CCSD). / Baudin, Pablo; Bykov, Dmytro; Liakh, Dmitry; Ettenhuber, Patrick; Kristensen, Kasper.

    In: Molecular Physics, Vol. 115, No. 17-18, 2017, p. 2135-2144.

    Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaperJournal articleResearchpeer-review

  5. Published

    Basis set convergence of the binding energies of strongly hydrogen-bonded atmospheric clusters. / Elm, Jonas; Kristensen, Kasper.

    In: Physical Chemistry Chemical Physics, Vol. 19, No. 2, 2017, p. 1122-1133.

    Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaperJournal articleResearchpeer-review

  6. Published

    Massively parallel and linear-scaling algorithm for second-order Møller–Plesset perturbation theory applied to the study of supramolecular wires. / Kjærgaard, Thomas; Baudin, Pablo; Bykov, Dmytro; Eriksen, Janus Juul; Ettenhuber, Patrick; Kristensen, Kasper; Larkin, Jeff ; Liakh, Dmitry; Pawlowski, Filip; Vose, Aaron; Wang, Yang Min; Jørgensen, Poul.

    In: Computer Physics Communications, Vol. 212, 2017, p. 152-160.

    Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaperJournal articleResearchpeer-review

  7. Published

    The divide–expand–consolidate coupled cluster scheme. / Kjærgaard, Thomas; Baudin, Pablo; Bykov, Dmytro; Kristensen, Kasper; Jørgensen, Poul.

    In: Wiley Interdisciplinary Reviews: Computational Molecular Science, 2017.

    Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaperJournal articleResearchpeer-review

  8. 2016
  9. Published

    Convergence of coupled cluster perturbation theory. / Eriksen, Janus Juul; Kristensen, Kasper; Matthews, Devin; Jørgensen, Poul; Olsen, Jeppe.

    In: Journal of Chemical Physics, Vol. 145, No. 22, 224104, 14.12.2016.

    Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaperJournal articleResearchpeer-review

  10. Published

    The molecular gradient using the divide-expand-consolidate resolution of the identity second-order Møller-Plesset perturbation theory : The DEC-RI-MP2 gradient. / Bykov, Dmytro; Kristensen, Kasper; Kjærgaard, Thomas.

    In: Journal of Chemical Physics, Vol. 145, No. 2, 024106, 14.07.2016.

    Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaperJournal articleResearchpeer-review

  11. Published

    LoFEx — A local framework for calculating excitation energies: Illustrations using RI-CC2 linear response theory. / Baudin, Pablo; Kristensen, Kasper.

    In: Journal of Chemical Physics, Vol. 144, No. 22, 224106, 06.2016.

    Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaperJournal articleResearchpeer-review

  12. Published

    The explicitly correlated same number of optimized parameters (SNOOP-F12) scheme for calculating intermolecular interaction energies. / Rasmussen, Troels Hels; Wang, Yang Min; Kjærgaard, Thomas; Kristensen, Kasper.

    In: The Journal of Chemical Physics, Vol. 144, No. 20, 204102, 23.05.2016.

    Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaperJournal articleResearchpeer-review

  13. Published

    A view on coupled cluster perturbation theory using a bivariational Lagrangian formulation. / Kristensen, Kasper; Eriksen, Janus Juul; Matthews, Devin A; Olsen, Jeppe; Jørgensen, Poul.

    In: The Journal of Chemical Physics, Vol. 144, No. 6, 064103, 11.02.2016.

    Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaperJournal articleResearchpeer-review

  14. Published

    Efficient linear-scaling second-order Møller-Plesset perturbation theory: The divide–expand–consolidate RI-MP2 model. / Baudin, Pablo; Ettenhuber, Patrick; Reine, Simen; Kristensen, Kasper; Kjærgaard, Thomas.

    In: Journal of Chemical Physics, Vol. 144, No. 5, 054102, 01.02.2016.

    Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaperJournal articleResearchpeer-review

  15. Published

    Explicitly correlated second-order Møller-Plesset perturbation theory in a Divide-Expand-Consolidate (DEC) context. / Wang, Yang Min; Hättig, Christof ; Reine, Simen ; Valeev, Edward ; Kjærgaard, Thomas; Kristensen, Kasper.

    In: The Journal of Chemical Physics, Vol. 144, No. 204112, 204112, 2016.

    Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaperJournal articleResearchpeer-review

  16. Published

    Orbital spaces in the divide-expand-consolidate coupled cluster method. / Ettenhuber, Patrick; Baudin, Pablo; Kjærgaard, Thomas; Jørgensen, Poul; Kristensen, Kasper.

    In: The Journal of Chemical Physics, Vol. 144, No. 16, 164116, 2016.

    Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaperJournal articleResearchpeer-review

  17. 2015
  18. Published

    Linear-Scaling Coupled Cluster with Perturbative Triple Excitations: The Divide-Expand-Consolidate CCSD(T) Model. / Eriksen, Janus J.; Baudin, Pablo; Ettenhuber, Patrick; Kristensen, Kasper; Kjaergaard, Thomas; Jorgensen, Poul.

    In: Journal of Chemical Theory and Computation, Vol. 11, No. 7, 07.2015, p. 2984-2993.

    Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaperJournal articleResearchpeer-review

  19. Published

    Accuracy of Protein Embedding Potentials: An Analysis in Terms of Electrostatic Potentials. / Olsen, Jogvan Magnus Haugaard; List, Nanna Holmgaard; Kristensen, Kasper; Kongsted, Jacob.

    In: Journal of Chemical Theory and Computation, Vol. 11, No. 4, 23.03.2015, p. 1832–1842.

    Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaperJournal articleResearchpeer-review

  20. Published

    The same number of optimized parameters scheme for determining intermolecular interaction energies. / Kristensen, Kasper; Ettenhuber, Patrick; Eriksen, Janus Juul; Jensen, Frank; Jørgensen, Poul.

    In: Journal of Chemical Physics, Vol. 142, 114116, 20.03.2015.

    Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaperJournal articleResearchpeer-review

  21. 2014
  22. Published

    A Lagrangian framework for deriving triples and quadruples corrections to the CCSD energy. / Eriksen, Janus Juul; Kristensen, Kasper; Kjærgaard, Thomas; Jørgensen, Poul; Gauss, Jürgen.

    In: Journal of Chemical Physics, Vol. 140, 2014, p. 064108.

    Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaperJournal articleResearchpeer-review

  23. Published

    The Dalton quantum chemistry program system. / Aidas, Kestutis; Angeli, C.; Bak, K.L.; Bakken, V.; Bast, R.; Boman, L.; Christiansen, O.; Cimiraglia, R.; Coriani, S.; Dahle, P.; Dalskov, E.K.; Ekström, U.; Enevoldsen, T.; Eriksen, J.J.; Ettenhuber, P.; Fernández, B.; Ferrighi, L.; Fliegl, H.; Frediani, L.; Hald, K.; Halkier, A.; Hättig, C.; Heiberg, H.; Helgaker, T.; Hennum, A.C.; Hettema, H.; Hjertenæs, E.; Høst, S.; Høyvik, I.-M.; Iozzi, M.F.; Jansík, B.; Jensen, H.J.A.; Jonsson, D.; Jørgensen, P.; Kauczor, J.; Kirpekar, S.; Kjærgaard, T.; Klopper, W.; Knecht, Stefan; Kobayashi, R.; Koch, H.; Kongsted, J.; Krapp, A.; Kristensen, K.; Ligabue, A.; Lutnæs, O.B.; Melo, J.I.; Mikkelsen, K.V.; Myhre, R.H.; Neiss, C.; Nielsen, C.B.; Norman, P.; Olsen, J.; Olsen, J.M.H.; Osted, A.; Packer, M.J.; Pawlowski, F.; Pedersen, T.B.; Provasi, P.F.; Reine, S.; Rinkevicius, Z.; Ruden, T.A.; Ruud, K.; Rybkin, V.V.; Sałek, P.; Samson, C.C.M.; de Merás, A.S.; Saue, T.; Sauer, Stephan P. A.; Schimmelpfennig, B.; Sneskov, K.; Steindal, A.H.; Sylvester-Hvid, K. O.; Taylor, P.R.; Teale, A.M.; Tellgren, E.I.; Tew, D.P.; Thorvaldsen, A.J.; Thøgersen, L.; Vahtras, O.; Watson, M.A.; Wilson, Douglas; Ziolkowski, M.; Ågren, H.

    In: Wiley Interdisciplinary Reviews: Computational Molecular Science, Vol. 4, No. 3, 2014, p. 269–284.

    Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaperJournal articleResearchpeer-review

  24. 2013
  25. Published

    A perspective on the localizability of Hartree-Fock orbitals. / Høyvik, Ida-Marie; Kristensen, Kasper; Kjærgaard, Thomas; Jørgensen, Poul.

    In: Theoretical Chemistry Accounts, Vol. 133, No. 1, UNSP 1417 , 2013.

    Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaperJournal articleResearchpeer-review

  26. Published

    Electrostatic potential of insulin : Exploring the limitations of density functional theory and force field methods. / Jakobsen, S.; Kristensen, K.; Jensen, F.

    In: Journal of Chemical Theory and Computation, Vol. 9, No. 9, 2013, p. 3978-3985.

    Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaperJournal articleResearchpeer-review

  27. Published

    Local Hartree-Fock orbitals using a three-level optimization strategy for the energy. / Høyvik, Ida-Marie; Jansik, Branislav; Kristensen, Kasper; Jørgensen, Poul.

    In: Journal of Computational Chemistry, Vol. 34, No. 15, 2013, p. 1311-1320.

    Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaperJournal articleResearchpeer-review

  28. Published

    The divide–expand–consolidate MP2 scheme goes massively parallel. / Kristensen, Kasper; Kjærgaard, Thomas; Høyvik, Ida-Marie; Ettenhuber, Patrick; Jørgensen, Poul; Jansik, Branislav; Reine, Simen; Jakowski, Jacek.

    In: Molecular Physics, Vol. 111, No. 9-11, 2013, p. 1196-1210.

    Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaperJournal articleResearchpeer-review

  29. 2012
  30. Published

    MP2 energy and density for large molecular systems with internal error control using the Divide-Expand-Consolidate scheme. / Kristensen, Kasper; Høyvik, Ida-Marie; Jansik, Branislav; Jørgensen, Poul; Kjærgaard, Thomas; Reine, Simen; Jakowski, Jacek.

    In: Physical Chemistry Chemical Physics, Vol. 14, No. 45, 2012, p. 15706-15714.

    Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaperJournal articleResearchpeer-review

  31. Published

    Molecular gradient for second-order Møller-Plesset perturbation theory using the divide-expand-consolidate (DEC) scheme. / Kristensen, Kasper; Jørgensen, Poul; Jansik, Branislav; Kjærgaard, Thomas; Reine, Simen.

    In: Journal of Chemical Physics, Vol. 137, No. 114102, 2012.

    Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaperJournal articleResearchpeer-review

  32. Published

    Recent Advances in Wave Function-Based Methods of Molecular-Property Calculations. / Helgaker, Trygve; Coriani, Sonia; Jørgensen, Poul; Kristensen, Kasper; Olsen, Jeppe; Ruud, Kenneth.

    In: Chemical Reviews, Vol. 112, No. 543, 2012.

    Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaperJournal articleResearchpeer-review

  33. Published

    The divide-expand-consolidate family of coupled cluster methods: Numerical illustrations using second order Mo̸ller-Plesset perturbation theory. / Høyvik, Ida-Marie; Kristensen, Kasper; Jørgensen, Poul; Jansik, Branislav.

    In: Journal of Chemical Physics, Vol. 136, No. 014105, 2012.

    Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaperJournal articleResearchpeer-review

  34. 2011
  35. Published

    Comparison of standard and damped response formulations of magnetic circular dichroism. / Kjærgaard, Thomas; Kristensen, Kasper; Kauczor, Joanna; Jørgensen, Poul; Coriani, Sonia; Thorvaldsen, Andreas.

    In: Journal of Chemical Physics, Vol. 135, 14.07.2011, p. 024112.

    Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaperJournal articleResearchpeer-review

  36. Published

    Damped response theory description of two-photon absorption. / Kristensen, Kasper; Kauczor, Joanna; Thorvaldsen, Andreas; Jørgensen, Poul; Kjærgaard, Thomas; Rizzo, Antonio.

    In: Journal of Chemical Physics, Vol. 134, 01.06.2011, p. 214104.

    Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaperJournal articleResearchpeer-review

  37. Published

    Local orbitals by minimizing powers of the orbital variance. / Jansik, Branislav; Høst, Stinne; Kristensen, Kasper; Jørgensen, Poul.

    In: Journal of Chemical Physics, Vol. 134, No. 19, 16.05.2011, p. 194104.

    Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaperJournal articleResearchpeer-review

  38. Published

    A Locality Analysis of the Divide-Expand-Consolidate Coupled Cluster Amplitude Equations. / Kristensen, Kasper; Ziolkowski, Marcin; Jansik, Branislav; Kjærgaard, Thomas; Jørgensen, Poul.

    In: Journal of Chemical Theory and Computation, Vol. 7, No. 6, 18.04.2011, p. 1677-1694.

    Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaperJournal articleResearchpeer-review

  39. Published

    Self-Consistent Field Response Theory and Coupled-Cluster Theory. / Kristensen, Kasper.

    Århus Universitet, 2011.

    Research output: Book/anthology/dissertation/reportPh.D. thesisResearch

  40. Published

    Variational Response-function Formulation of Vibrational Circular Dichroism. / Coriani, Sonia; Thorvaldsen, Andreas J; Kristensen, Kasper; Jørgensen, Poul.

    In: Physical Chemistry Chemical Physics, Vol. 13, 2011, p. 4224-4229.

    Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaperJournal articleResearchpeer-review

  41. 2009
  42. Published

    Quasienergy formulation of damped response theory. / Kristensen, Kasper; Kauczor, Joanna; Kjærgaard, Thomas; Jørgensen, Poul.

    In: Journal of Chemical Physics, Vol. 131, No. 4, 2009, p. 044112.

    Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaperJournal articleResearchpeer-review

  43. 2008
  44. Published

    A density matrix-based quasienergy formulation of the Kohn-Sham density functional response theory using perturbation- and time-dependent basis sets. / J. Thorvaldsen, Andreas; Ruud, Kenneth; Kristensen, Kasper; Jørgensen, Poul; Coriani, Sonia.

    In: Journal of Chemical Physics, Vol. 129, 2008, p. 214108.

    Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaperJournal articleResearchpeer-review

  45. Published

    Efficient elimination of response parametes in molecular property calculations for variational and non-variational energies. / Kristensen, Kasper; Jørgensen, Poul; J. Thorvaldsen, Andreas; Helgaker, Trygve.

    In: Journal of Chemical Physics, Vol. 129, 2008, p. 214103.

    Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaperJournal articleResearchpeer-review