Peer-Reviewed Articles

2020

26. Eriksen, J. J.*: The Shape of Full Configuration Interaction to Come. [Invited Perspective]

• J. Phys. Chem. Lett., 12, 418 (2021) (arXiv: 2010.12304)

25. Eriksen, J. J.*: Mean-Field Density Matrix Decompositions.

• • J. Chem. Phys., 153, 214109 (2020) (arXiv: 2009.10837)

24. Eriksen, J. J.*; Gauss, J.: Ground and Excited State First-Order Properties in Many-Body Expanded Full Configuration Interaction Theory.

• • J. Chem. Phys., 153, 154107 (2020) (arXiv: 2008.03610)

23. Eriksen, J. J.*; Anderson, T. A.; Deustua, J. E.; Ghanem, K.; Hait, D.; Hoffmann, M. R.; Lee, S.; Levine, D. S.; Magoulas, I.; Shen, J.; Tubman, N. M.; Whaley, K. B.; Xu, E.; Yao, Y.; Zhang, N.; Alavi, A.*; Chan, G. K.-L.*; Head-Gordon, M.*; Liu, W.*; Piecuch, P.*; Sharma, S.*; Ten-no, S. L.*; Umrigar, C. J.*; Gauss, J.*: The Ground State Electronic Energy of Benzene.

• • J. Phys. Chem. Lett., 11, 8922 (2020) (arXiv: 2008.02678)

22. Sun, Q.; Zhang, X.; Banerjee, S.; Bao, P.; Barbry, M.; Blunt, N. S.; Bogdanov, N. A.; Booth, G. H.; Chen, J.; Cui, Z.-H.; Eriksen, J. J.; Gao, Y.; Guo, S.; Hermann, J.; Hermes, M. R.; Koh, K.; Koval, P.; Lehtola, S.; Li, Z.; Liu, J.; Mardirossian, N.; McClain, J. D.; Motta, M.; Mussard, B.; Pham, H. Q.; Pulkin, A.; Purwanto, W.; Robinson, P. J.; Ronca, E.; Sayfutyarova, E.; Scheurer, M.; Schurkus, H. F.; Smith, J. E. T.; Sun, C.; Sun, S.-N.; Upadhyay, S.; Wagner, L. K.; Wang, X.; White, A.; Whitfield, J. D.; Williamson, M. J.; Wouters, S.; Yang, J.; Yu, J. M.; Zhu, T.; Berkelbach, T. C.; Sharma, S.; Sokolov, A.; Chan, G. K.-L.*: Recent Developments in the PySCF Program Package.

• • J. Chem. Phys., 153, 024109 (2020) (arXiv: 2002.12531)

2019

21. Eriksen, J. J.*; Gauss, J.: Generalized Many-Body Expanded Full Configuration Interaction Theory.

• • J. Phys. Chem. Lett., 10, 7910 (2019) (arXiv: 1910.03527)

20. Eriksen, J. J.*; Gauss, J.: Many-Body Expanded Full Configuration Interaction. II. Strongly Correlated Regime.

• • J. Chem. Theory Comput., 15, 4873 (2019) (arXiv: 1905.02786)

2018

19. Eriksen, J. J.*; Gauss, J.: Many-Body Expanded Full Configuration Interaction. I. Weakly Correlated Regime.

• • J. Chem. Theory Comput., 14, 5180 (2018) (arXiv: 1807.01328)

2017

18. Eriksen, J. J.*; Lipparini, F.; Gauss, J.: Virtual Orbital Many-Body Expansions: A Possible Route Towards the Full Configuration Interaction Limit.

• • J. Phys. Chem. Lett., 8, 4633 (2017) (arXiv: 1708.02103)

17. Eriksen, J. J.*: Efficient and Portable Acceleration of Quantum Chemical Many-Body Methods in Mixed Floating Point Precision using OpenACC Compiler Directives.

• • Mol. Phys. (MQM2016 special issue), 115, 2086 (2017) (arXiv: 1609.08094)

16. 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.: Massively Parallel and Linear-Scaling Algorithm for Second-Order Møller-Plesset Perturbation Theory Applied to the Study of Supramolecular Wires.

• • Comp. Phys. Comm., 212, 152 (2017)

2016

15. Eriksen, J. J.*; Kristensen, K.; Matthews, D. A.; Jørgensen, P.; Olsen, J.: Convergence of Coupled Cluster Perturbation Theory.

• • J. Chem. Phys., 145, 224104 (2016) (arXiv: 1609.03945)

14. Kristensen, K.*; Eriksen, J. J.*; Matthews, D. A.; Olsen, J.; Jørgensen, P.: A View on Coupled Cluster Perturbation Theory Using a Bivariational Lagrangian Formulation.

• • J. Chem. Phys., 144, 064103 (2016) (arXiv: 1512.06552)

13. Eriksen, J. J.*; Matthews, D. A.; Jørgensen, P.; Gauss, J.: Assessment of the Accuracy of Coupled Cluster Perturbation Theory for Open-Shell Systems. II. Quadruples Expansions.

• • J. Chem. Phys., 144, 194103 (2016) (arXiv: 1601.06379)

12. Eriksen, J. J.*; Matthews, D. A.; Jørgensen, P.; Gauss, J.: Assessment of the Accuracy of Coupled Cluster Perturbation Theory for Open-Shell Systems. I. Triples Expansions.

• • J. Chem. Phys., 144, 194102 (2016) (arXiv: 1512.02846)

2015

11. Kristensen, K.*; Ettenhuber, P.; Eriksen, J. J.; Jensen, F.; Jørgensen, P.: The Same Number of Optimized Parameters Scheme for Determining Intermolecular Interaction Energies.

• • J. Chem. Phys., 142, 114116 (2015)

10. Eriksen, J. J.*; Baudin, P.; Ettenhuber, P.; Kristensen, K.; Kjærgaard, T.; Jørgensen, P.: Linear-Scaling Coupled Cluster with Perturbative Triple Excitations: The Divide-Expand-Consolidate CCSD(T) Model.

• • J. Chem. Theory Comput., 11, 2984 (2015)

9. Eriksen, J. J.*; Matthews, D. A.; Jørgensen, P.; Gauss, J.: Communication: The Performance of Non-Iterative Coupled Cluster Quadruples Models.

• • J. Chem. Phys., 143, 041101 (2015)

8. Eriksen, J. J.*; Jørgensen, P.; Gauss, J.: On the Convergence of Perturbative Coupled Cluster Triples Expansions: Error Cancellations in the CCSD(T) Model and the Importance of Amplitude Relaxation.

• • J. Chem. Phys., 142, 014102 (2015)

2014

7. Eriksen, J. J.*; Jørgensen, P.; Olsen, J.; Gauss, J.: Equation-of-Motion Coupled Cluster Perturbation Theory Revisited.

• • J. Chem. Phys., 140, 174114 (2014)

6. Eriksen, J. J.*; Kristensen, K.; Kjærgaard, T.; Jørgensen, P.; Gauss, J.: A Lagrangian Framework for Deriving Triples and Quadruples Corrections to the CCSD Energy.

• • J. Chem. Phys., 140, 064108 (2014)

5. 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.; Halkier, A.; Hättig, C.; Heiberg, H.; Helgaker, T.*; Hennum, A. C.; Hettema, H.; Hjertenæs, E.; Høst, S.; Høyvik, I.-M.; Iozzi, M. F.; Jansik, B.; Jensen, H. J. Aa.; Jonsson, D.; Jørgensen, P.; Kauczor, J.; Kirpekar, S.; Kjærgaard, T.; Klopper, W.; Knecht, S.; 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.; Salek, P.; Samson, C. C. M.; de Merás, A. S.; Saue, T.; Sauer, S. 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, D. J. D.; Ziolkowski, M.; Ågren, H.: The Dalton Quantum Chemistry Program System.

• • WIREs Comput. Mol. Sci., 4, 269 (2014)

4. Eriksen, J. J.*; Solanko, L. M.; Nåbo, L. J.; Wüstner, D.; Sauer, S. P. A..; Kongsted, J.: The Second-Order Polarization Propagator Approximation (SOPPA) Method Coupled to the Polarizable Continuum Model.

• • Comput. Theoret. Chem., 1040 − 1041, 54 (2014)

2013

3. Eriksen, J. J.*; Sauer, S. P. A..; Mikkelsen, K. V.; Christiansen, O.; Jensen, H.-J. Aa.; Kongsted, J.: Failures of TDDFT in Describing the Lowest Intramolecular Charge-Transfer Excitation in para-Nitroaniline.

• • Mol. Phys. (Prof. Trygve Helgaker festschrift), 111, 1235 (2013)

2012

2. Eriksen, J. J.*; Sauer, S. P. A..; Mikkelsen, K. V.; Jensen, H.-J. Aa.; Kongsted, J.: On the Importance of Excited State Dynamic Response Electron Correlation in Polarizable Embedding Methods.

• • J. Comp. Chem., 33, 2012 (2012)

2011

1. Eriksen, J. J.; Olsen, J. M.; Aidas, K.; Ågren, H.; Mikkelsen, K. V.; Kongsted, J.*: Computational Protocols for Prediction of Solute NMR Relative Chemical Shifts. A Case Study of L-Tryptophan in Aqueous Solution.

• • J. Comp. Chem., 32, 2853 (2011)