Research output per year
Research output per year
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2025
Cluster perturbation theory: XII. Parallel implementation of variational excitation energy series for the coupled cluster singles and doubles model
Johansen, M. B., Juncker von Buchwald, T., Iuel Lunøe Dünweber, P. G., Olsen, L. H., Hillers-Bendtsen, A. E., Kjeldal, F. I., Olsen, J., Jørgensen, P. & Mikkelsen, K. V., 7 Jun 2025, In: Journal of Chemical Physics. 162, 21, 214110.Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaper › Journal article › Research › peer-review
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Cluster perturbation theory: XI. Excitation-energy series using a variational excitation-energy function
Hillers-Bendtsen, A. E., Johansen, M. B., Juncker von Buchwald, T., Mikkelsen, K. V., Olsen, J., Jørgensen, P. & Helgaker, T., 14 Jan 2025, In: The Journal of Chemical Physics. 162, 2, 23 p., 024114.Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaper › Journal article › Research › peer-review
1 Citation (Scopus) -
2024
A variational reformulation of molecular properties in electronic-structure theory
Jørgensen, P., Olsen, J., Johansen, M. B., von Buchwald, T. J., Hillers-Bendtsen, A. E., Mikkelsen, K. V. & Helgaker, T., Apr 2024, In: Science Advances. 10, 17, 6 p., eadn3454.Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaper › Journal article › Research › peer-review
Open Access4 Citations (Scopus) -
Cluster perturbation theory: X. A parallel implementation of Lagrangian perturbation series for the coupled cluster singles and doubles ground-state energy through fifth order
Hillers-Bendtsen, A. E., Kjeldal, F. Ø., Høyer, N. M., Johansen, M. B., Juncker von Buchwald, T., Iuel Lunøe Dünweber, P. G., Olsen, L. H., Jensen, F., Olsen, J., Jørgensen, P. & Mikkelsen, K. V., 14 Nov 2024, In: The Journal of Chemical Physics. 161, 18, 20 p., 184111.Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaper › Journal article › Research › peer-review
1 Citation (Scopus) -
Cluster perturbation theory IX: Perturbation series for the coupled cluster singles and doubles ground state energy
Hillers-Bendtsen, A. E., Jensen, F., Mikkelsen, K. V., Olsen, J. & Jørgensen, P., Mar 2024, In: Journal of Chemical Physics. 160, 10, 26 p., 104108.Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaper › Journal article › Research › peer-review
2 Citations (Scopus) -
2023
Coupled cluster theory on modern heterogeneous supercomputers
Corzo, H. H., Hillers-Bendtsen, A. E., Barnes, A., Zamani, A. Y., Pawłowski, F., Olsen, J., Jørgensen, P., Mikkelsen, K. V. & Bykov, D., Jun 2023, In: Frontiers in Chemistry. 11, 24 p., 1154526.Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaper › Journal article › Research › peer-review
Open Access3 Citations (Scopus) -
Massively parallel GPU enabled third-order cluster perturbation excitation energies for cost-effective large scale excitation energy calculations
Hillers-Bendtsen, A. E., Bykov, D., Barnes, A., Liakh, D., Corzo, H. H., Olsen, J., Jørgensen, P. & Mikkelsen, K. V., Apr 2023, In: The Journal of Chemical Physics. 158, 14, 11 p., 144111.Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaper › Journal article › Research › peer-review
Open AccessFile8 Citations (Scopus)3 Downloads (Pure) -
2022
Cluster perturbation theory. VI. Ground-state energy series using the Lagrangian
Høyer, N. M., Kjeldal, F. O., Hillers-Bendtsen, A. E., Mikkelsen, K. V., Olsen, J. & Jørgensen, P., Jul 2022, In: Journal of Chemical Physics. 157, 2, 29 p., 024106.Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaper › Journal article › Research › peer-review
13 Citations (Scopus) -
Cluster perturbation theory. VII. The convergence of cluster perturbation expansions
Olsen, J., Hillers-Bendtsen, A. E., Kjeldal, F. Ø., Høyer, N. M., Mikkelsen, K. V. & Jørgensen, P., Jul 2022, In: Journal of Chemical Physics. 157, 2, 024107.Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaper › Journal article › Research › peer-review
12 Citations (Scopus) -
Cluster perturbation theory. VIII. First order properties for a coupled cluster state
Hillers-Bendtsen, A. E., Høyer, N. M., Kjeldal, F. Ø., Mikkelsen, K. V., Olsen, J. & Jørgensen, P., Jul 2022, In: Journal of Chemical Physics. 157, 2, 024108.Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaper › Journal article › Research › peer-review
11 Citations (Scopus) -
2019
Cluster perturbation theory: III. Perturbation series for coupled cluster singles and doubles excitation energies
Baudin, P., Pawłowski, F., Bykov, D., Liakh, D., Kristensen, K., Olsen, J. & Jørgensen, P., 2019, In: Journal of Chemical Physics. 150, 13, 23 p., 134110.Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaper › Journal article › Research › peer-review
Open AccessFile23 Citations (Scopus)201 Downloads (Pure) -
Cluster perturbation theory: I. Theoretical foundation for a coupled cluster target state and ground-state energies
Pawłowski, F., Olsen, J. & Jørgensen, P., 2019, In: Journal of Chemical Physics. 150, 13, 24 p., 134109.Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaper › Journal article › Research › peer-review
Open AccessFile31 Citations (Scopus)213 Downloads (Pure) -
Cluster perturbation theory. II. Excitation energies for a coupled cluster target state
Pawłowski, F., Olsen, J. & Jørgensen, P., 2019, In: Journal of Chemical Physics. 150, 13, 134109.Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaper › Journal article › Research › peer-review
Open AccessFile27 Citations (Scopus)157 Downloads (Pure) -
Cluster perturbation theory. IV. Convergence of cluster perturbation series for energies and molecular properties
Pawlowski, F., Olsen, J. & Jørgensen, P., 2019, In: The Journal of Chemical Physics. 150, 13, 22 p., 134111.Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaper › Journal article › Research › peer-review
Open AccessFile20 Citations (Scopus)151 Downloads (Pure) -
Cluster perturbation theory. V: Theoretical foundation for cluster linear target states
Pawlowski, F., Olsen, J. & Jørgensen, P., 2019, In: The Journal of Chemical Physics. 150, 13, 26 p., 134112.Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaper › Journal article › Research › peer-review
Open AccessFile15 Citations (Scopus)180 Downloads (Pure) -
Convergence patterns and rates in two-state perturbation expansions
Olsen, J. & Jørgensen, P., Aug 2019, In: Journal of Chemical Physics. 151, 8, 084108.Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaper › Journal article › Research › peer-review
Open AccessFile12 Citations (Scopus)125 Downloads (Pure) -
2017
Generalising localisation schemes of orthogonal orbitals to the localisation of non-orthogonal orbitals
Høyvik, I.-M., Olsen, J. & Jørgensen, P., 17 Jan 2017, In: Molecular Physics. 115, 1-2, p. 16-25 10 p.Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaper › Journal article › Research › peer-review
7 Citations (Scopus) -
Massively parallel and linear-scaling algorithm for second-order Møller–Plesset perturbation theory applied to the study of supramolecular wires
Kjærgaard, T., Baudin, P., Bykov, D., Eriksen, J. J., Ettenhuber, P., Kristensen, K., Larkin, J., Liakh, D., Pawlowski, F., Vose, A., Wang, Y. M. & Jørgensen, P., 1 Mar 2017, In: Computer Physics Communications. 212, p. 152-160 9 p.Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaper › Journal article › Research › peer-review
19 Citations (Scopus) -
The divide–expand–consolidate coupled cluster scheme
Kjærgaard, T., Baudin, P., Bykov, D., Kristensen, K. & Jørgensen, P., 1 Nov 2017, In: Wiley Interdisciplinary Reviews: Computational Molecular Science. 7, 6, 16 p., e1319.Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaper › Journal article › Research › peer-review
46 Citations (Scopus) -
2016
Assessment of the accuracy of coupled cluster perturbation theory for open-shell systems. I. Triples expansions
Eriksen, J. J., Matthews, D. A., Jørgensen, P. & Gauss, J., 21 May 2016, In: The Journal of Chemical Physics. 144, 19, 9 p., 194102.Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaper › Journal article › Research › peer-review
Open AccessFile21 Citations (Scopus)264 Downloads (Pure) -
Assessment of the accuracy of coupled cluster perturbation theory for open-shell systems. II. Quadruples expansions
Eriksen, J. J., Matthews, D. A., Jørgensen, P. & Gauss, J., 21 May 2016, In: The Journal of Chemical Physics. 144, 19, 7 p., 194103.Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaper › Journal article › Research › peer-review
Open AccessFile12 Citations (Scopus)165 Downloads (Pure) -
A view on coupled cluster perturbation theory using a bivariational Lagrangian formulation
Kristensen, K., Eriksen, J. J., Matthews, D. A., Olsen, J. & Jørgensen, P., 14 Feb 2016, In: The Journal of Chemical Physics. 144, 6, 9 p., 064103.Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaper › Journal article › Research › peer-review
Open AccessFile21 Citations (Scopus)254 Downloads (Pure) -
Characterization and Generation of Local Occupied and Virtual Hartree-Fock Orbitals
Høyvik, I. M. & Jørgensen, P., 2016, In: Chemical Reviews. 116, 5, p. 3306-3327 22 p.Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaper › Journal article › Research › peer-review
Open AccessFile52 Citations (Scopus)534 Downloads (Pure) -
Convergence of coupled cluster perturbation theory
Eriksen, J. J., Kristensen, K., Matthews, D., Jørgensen, P. & Olsen, J., 14 Dec 2016, In: Journal of Chemical Physics. 145, 22, 11 p., 224104.Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaper › Journal article › Research › peer-review
Open AccessFile7 Citations (Scopus)390 Downloads (Pure) -
Molecular response properties in equation of motion coupled cluster theory: A time-dependent perspective
Coriani, S., Pawlowski, F. L., Olsen, J. & Jørgensen, P., 14 Jan 2016, In: Journal of Chemical Physics. 144, 2, 10 p., 024102.Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaper › Journal article › Research › peer-review
Open AccessFile27 Citations (Scopus)342 Downloads (Pure) -
Orbital spaces in the divide-expand-consolidate coupled cluster method
Ettenhuber, P., Baudin, P., Kjærgaard, T., Jørgensen, P. & Kristensen, K., 28 Apr 2016, In: The Journal of Chemical Physics. 144, 16, 16 p., 164116.Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaper › Journal article › Research › peer-review
Open AccessFile24 Citations (Scopus)193 Downloads (Pure) -
2015
Communication: The performance of non-iterative coupled cluster quadruples models
Eriksen, J. J., Matthews, D., Jørgensen, P. & Gauss, J., 22 Jul 2015, In: The Journal of Chemical Physics. 143, 5 p., 041101.Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaper › Journal article › Research › peer-review
Open AccessFile21 Citations (Scopus)191 Downloads (Pure) -
Discarding Information from Previous Iterations in an Optimal Way To Solve the Coupled Cluster Amplitude Equations
Ettenhuber, P. & Jørgensen, P., 2015, In: Journal of Chemical Theory and Computation. 11, 4, p. 1518-1524 7 p.Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaper › Journal article › Research › peer-review
18 Citations (Scopus) -
Linear-Scaling Coupled Cluster with Perturbative Triple Excitations: The Divide-Expand-Consolidate CCSD(T) Model
Eriksen, J. J., Baudin, P., Ettenhuber, P., Kristensen, K., Kjaergaard, T. & Jorgensen, P., Jul 2015, In: Journal of Chemical Theory and Computation. 11, 7, p. 2984-2993 10 p.Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaper › Journal article › Research › peer-review
85 Citations (Scopus) -
Molecular response properties from a Hermitian eigenvalue equation for a time-periodic Hamiltonian
Pawlowski, F. L., Olsen, J. & Jørgensen, P., 2015, In: Journal of Chemical Physics. 142, 11, 51 p., 114109.Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaper › Journal article › Research › peer-review
Open AccessFile31 Citations (Scopus)354 Downloads (Pure) -
On the convergence of perturbative coupled cluster triples expansions: Error cancellations in the CCSD(T) model and the importance of amplitude relaxation
Eriksen, J. J., Jørgensen, P. & Gauss, J., 2015, In: Journal of Chemical Physics. 142, 1, 16 p., 014102.Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaper › Journal article › Research › peer-review
Open AccessFile26 Citations (Scopus)382 Downloads (Pure) -
The same number of optimized parameters scheme for determining intermolecular interaction energies
Kristensen, K., Ettenhuber, P., Eriksen, J. J., Jensen, F. & Jørgensen, P., 20 Mar 2015, In: Journal of Chemical Physics. 142, 11 p., 114116.Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaper › Journal article › Research › peer-review
Open AccessFile11 Citations (Scopus)337 Downloads (Pure) -
2014
A Lagrangian framework for deriving triples and quadruples corrections to the CCSD energy
Eriksen, J. J., Kristensen, K., Kjærgaard, T., Jørgensen, P. & Gauss, J., 2014, In: Journal of Chemical Physics. 140, p. 064108 11 p.Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaper › Journal article › Research › peer-review
Open AccessFile45 Citations (Scopus)463 Downloads (Pure) -
Equation-of-motion coupled cluster perturbation theory revisited
Eriksen, J. J., Jørgensen, P., Olsen, J. & Gauss, J., 2014, In: Journal of Chemical Physics. 140, p. 174114 8 p.Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaper › Journal article › Research › peer-review
Open AccessFile19 Citations (Scopus)731 Downloads (Pure) -
The Dalton quantum chemistry program system
Aidas, K., 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. & 64 others, , 2014, In: Wiley Interdisciplinary Reviews: Computational Molecular Science. 4, 3, p. 269–284 16 p.Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaper › Journal article › Research › peer-review
1346 Citations (Scopus) -
2013
A perspective on the localizability of Hartree-Fock orbitals
Høyvik, I.-M., Kristensen, K., Kjærgaard, T. & Jørgensen, P., 2013, In: Theoretical Chemistry Accounts. 133, 1, 10 p., UNSP 1417 .Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaper › Journal article › Research › peer-review
24 Citations (Scopus) -
Local Hartree-Fock orbitals using a three-level optimization strategy for the energy
Høyvik, I.-M., Jansik, B., Kristensen, K. & Jørgensen, P., 2013, In: Journal of Computational Chemistry. 34, 15, p. 1311-1320 10 p.Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaper › Journal article › Research › peer-review
10 Citations (Scopus) -
Localized orbitals from basis sets augmented with diffuse functions
Høyvik, I.-M. & Jørgensen, P., 2013, In: Journal of Chemical Physics. 138, 20, 8 p., 204104.Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaper › Journal article › Research › peer-review
Open AccessFile10 Citations (Scopus)374 Downloads (Pure) -
Pipek-Mezey localization of occupied and virtual orbitals
Høyvik, I.-M., Jansik, B. & Jørgensen, P., 2013, In: Journal of Computational Chemistry. 34, 17, p. 1456-1462 7 p.Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaper › Journal article › Research › peer-review
44 Citations (Scopus) -
The divide–expand–consolidate MP2 scheme goes massively parallel
Kristensen, K., Kjærgaard, T., Høyvik, I.-M., Ettenhuber, P., Jørgensen, P., Jansik, B., Reine, S. & Jakowski, J., 2013, In: Molecular Physics. 111, 9-11, p. 1196-1210 15 p.Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaper › Journal article › Research › peer-review
41 Citations (Scopus) -
2012
Molecular gradient for second-order Møller-Plesset perturbation theory using the divide-expand-consolidate (DEC) scheme
Kristensen, K., Jørgensen, P., Jansik, B., Kjærgaard, T. & Reine, S., 2012, In: Journal of Chemical Physics. 137, 114102, 20 p.Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaper › Journal article › Research › peer-review
Open AccessFile47 Citations (Scopus)604 Downloads (Pure) -
MP2 energy and density for large molecular systems with internal error control using the Divide-Expand-Consolidate scheme
Kristensen, K., Høyvik, I.-M., Jansik, B., Jørgensen, P., Kjærgaard, T., Reine, S. & Jakowski, J., 2012, In: Physical Chemistry Chemical Physics. 14, 45, p. 15706-15714 9 p.Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaper › Journal article › Research › peer-review
63 Citations (Scopus) -
Orbital localization using fourth central moment minimization
Høyvik, I.-M., Jansik, B. & Jørgensen, P., 2012, In: Journal of Chemical Physics. 137, 22, 11 p.Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaper › Journal article › Research › peer-review
Open AccessFile74 Citations (Scopus)891 Downloads (Pure) -
Recent Advances in Wave Function-Based Methods of Molecular-Property Calculations
Helgaker, T., Coriani, S., Jørgensen, P., Kristensen, K., Olsen, J. & Ruud, K., 2012, In: Chemical Reviews. 112, 543Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaper › Journal article › Research › peer-review
574 Citations (Scopus) -
The divide-expand-consolidate family of coupled cluster methods: Numerical illustrations using second order Mo̸ller-Plesset perturbation theory.
Høyvik, I.-M., Kristensen, K., Jørgensen, P. & Jansik, B., 2012, In: Journal of Chemical Physics. 136, 014105, 16 p.Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaper › Journal article › Research › peer-review
Open AccessFile269 Downloads (Pure) -
Trust region minimization of orbital localization functions
Høyvik, I.-M., Jansik, B. & Jørgensen, P., 2012, In: Journal of Chemical Theory and Computation. 8, 9, p. 3137-3146 10 p.Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaper › Journal article › Research › peer-review
66 Citations (Scopus) -
2011
A Locality Analysis of the Divide-Expand-Consolidate Coupled Cluster Amplitude Equations
Kristensen, K., Ziolkowski, M., Jansik, B., Kjærgaard, T. & Jørgensen, P., 18 Apr 2011, In: Journal of Chemical Theory and Computation. 7, 6, p. 1677-1694 18 p.Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaper › Journal article › Research › peer-review
98 Citations (Scopus) -
Comparison of standard and damped response formulations of magnetic circular dichroism
Kjærgaard, T., Kristensen, K., Kauczor, J., Jørgensen, P., Coriani, S. & Thorvaldsen, A., 14 Jul 2011, In: Journal of Chemical Physics. 135, p. 024112 16 p.Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaper › Journal article › Research › peer-review
17 Citations (Scopus) -
Damped response theory description of two-photon absorption
Kristensen, K., Kauczor, J., Thorvaldsen, A., Jørgensen, P., Kjærgaard, T. & Rizzo, A., 1 Jun 2011, In: Journal of Chemical Physics. 134, p. 214104 17 p.Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaper › Journal article › Research › peer-review
File40 Citations (Scopus)672 Downloads (Pure) -
Local orbitals by minimizing powers of the orbital variance
Jansik, B., Høst, S., Kristensen, K. & Jørgensen, P., 16 May 2011, In: Journal of Chemical Physics. 134, 19, p. 194104 9 p.Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaper › Journal article › Research › peer-review
File73 Citations (Scopus)699 Downloads (Pure)