Aarhus University Seal

Kasper Kristensen

  1. 2019
  2. Published

    Cluster perturbation theory : III. Perturbation series for coupled cluster singles and doubles excitation energies. / Baudin, Pablo; Pawłowski, Filip; Bykov, Dmytro et al.

    In: Journal of Chemical Physics, Vol. 150, No. 13, 134110, 2019.

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

  3. 2017
  4. 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

  5. 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

  6. Published

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

    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

  7. 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

  8. 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 et al.

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

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

  9. Published

    The divide–expand–consolidate coupled cluster scheme. / Kjærgaard, Thomas; Baudin, Pablo; Bykov, Dmytro et al.

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

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

  10. 2016
  11. Published

    Convergence of coupled cluster perturbation theory. / Eriksen, Janus Juul; Kristensen, Kasper; Matthews, Devin et al.

    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

  12. 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

  13. 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

  14. 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 et al.

    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

  15. Published

    A view on coupled cluster perturbation theory using a bivariational Lagrangian formulation. / Kristensen, Kasper; Eriksen, Janus Juul; Matthews, Devin A et al.

    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

  16. Published

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

    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

  17. Published

    Explicitly correlated second-order Møller-Plesset perturbation theory in a Divide-Expand-Consolidate (DEC) context. / Wang, Yang Min; Hättig, Christof ; Reine, Simen et al.

    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

  18. Published

    Orbital spaces in the divide-expand-consolidate coupled cluster method. / Ettenhuber, Patrick; Baudin, Pablo; Kjærgaard, Thomas et al.

    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

  19. 2015
  20. Published

    Linear-Scaling Coupled Cluster with Perturbative Triple Excitations: The Divide-Expand-Consolidate CCSD(T) Model. / Eriksen, Janus J.; Baudin, Pablo; Ettenhuber, Patrick et al.

    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

  21. Published

    Accuracy of Protein Embedding Potentials: An Analysis in Terms of Electrostatic Potentials. / Olsen, Jógvan Magnus Haugaard; List, Nanna Holmgaard; Kristensen, Kasper et al.

    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

  22. Published

    The same number of optimized parameters scheme for determining intermolecular interaction energies. / Kristensen, Kasper; Ettenhuber, Patrick; Eriksen, Janus Juul et al.

    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

  23. 2014
  24. Published

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

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

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

  25. Published

    The Dalton quantum chemistry program system. / Aidas, Kestutis; Angeli, C.; Bak, K.L. et al.

    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

  26. 2013
  27. Published

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

    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

  28. 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

  29. Published

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

    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

  30. Published

    The divide–expand–consolidate MP2 scheme goes massively parallel. / Kristensen, Kasper; Kjærgaard, Thomas; Høyvik, Ida-Marie et al.

    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

  31. 2012
  32. 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 et al.

    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

  33. Published

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

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

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

  34. Published

    Recent Advances in Wave Function-Based Methods of Molecular-Property Calculations. / Helgaker, Trygve; Coriani, Sonia; Jørgensen, Poul et al.

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

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

  35. 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 et al.

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

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

  36. 2011
  37. Published

    Comparison of standard and damped response formulations of magnetic circular dichroism. / Kjærgaard, Thomas; Kristensen, Kasper; Kauczor, Joanna et al.

    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

  38. Published

    Damped response theory description of two-photon absorption. / Kristensen, Kasper; Kauczor, Joanna; Thorvaldsen, Andreas et al.

    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

  39. Published

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

    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

  40. Published

    A Locality Analysis of the Divide-Expand-Consolidate Coupled Cluster Amplitude Equations. / Kristensen, Kasper; Ziolkowski, Marcin; Jansik, Branislav et al.

    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

  41. Published

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

    Århus Universitet, 2011.

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

  42. Published

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

    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

  43. 2009
  44. Published

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

    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

  45. 2008
  46. 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 et al.

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

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

  47. Published

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

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

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