Dissertation (2016)
im Arbeitskreis von Prof. Poul Jørgensen, qLEAP Center for Theoretical Chemistry,
Department of Chemistry, Aarhus University, Denmark
Thema
Coupled Cluster Perturbation Theory for Restricted and Unrestricted References
Publikationen
- Many-Body Expanded Full Configuration Interaction. I. Weakly Correlated Regime
J.J. Eriksen and J. Gauss
J. Chem. Theor. Comp., accepted (2018) - Virtual Orbital Many-Body Expansions: A Possible Route towards the Full Configuration Interaction Limit
J.J. Eriksen, F. Lipparini, J. Gauss
J. Phys. Chem. Lett., 8, 4633–4639 (2017) - Massively parallel and linear-scaling algorithm for second-order Møller–Plesset perturbation theory applied to the study of supramolecular wires
T. Kjærgaard, P. Baudin, D. Bykov, J.J. Eriksen, P. Ettenhuber, K. Kristensen, J. Larkin, D. Liakh, F. Pawłowski, A. Vose, Y.M. Wang, P. Jørgensen
Computer Physics Communications, 212, 152 (2017) - Efficient and portable acceleration of quantum chemical many-body methods in mixed floating point precision using OpenACC compiler directives
J.J. Eriksen
Molecular Physics (MQM2016 special issue), 115, 2086-2101 (2016) - Convergence of coupled cluster perturbation theory
J.J. Eriksen, K. Kristensen, D.A. Matthews, P. Jørgensen, J. Olsen
J. Chem. Phys., 145, 224104 (2016) - Assessment of the accuracy of coupled cluster perturbation theory for open-shell systems. II. Quadruples expansions
J.J. Eriksen, D.A. Matthews, P. Jørgensen, J. Gauss
J. Chem. Phys., 144, 194103 (2016) - Assessment of the accuracy of coupled cluster perturbation theory for open-shell systems. I. Triples expansions
J.J. Eriksen, D.A. Matthews, P. Jørgensen, J. Gauss
J. Chem. Phys. , 144, 194102 (2016) - A view on coupled cluster perturbation theory using a bivariational Lagrangian formulation
K. Kristensen, J.J. Eriksen, D.A. Matthews, J. Olsen, P. Jørgensen
J. Chem. Phys. , 144, 064103 (2016) - Communication: The performance of non-iterative coupled cluster quadruples models
J.J. Eriksen, D.A. Matthews, P. Jørgensen, J. Gauss
J. Chem. Phys., 143, 041101 (2015) - Linear-Scaling Coupled Cluster with Perturbative Triple Excitations: The Divide–Expand–Consolidate CCSD(T) Model
J.J. Eriksen, P. Baudin, P. Ettenhuber, K. Kristensen, T. Kjærgaard, P. Jørgensen
J. Chem. Theory Comput., 11 (7), 2984–2993 (2015) - The same number of optimized parameters scheme for determining intermolecular interaction energies
K. Kristensen, P. Ettenhuber, J.J. Eriksen, F. Jensen, P. Jørgensen
J. Chem. Phys. 142, 114116 (2015) - On the convergence of perturbative coupled cluster triples expansions: Error cancellations in the CCSD(T) model and the importance of amplitude relaxation
J.J. Eriksen, P. Jørgensen, J. Gauss
J. Chem. Phys. 142, 014102 (2015) - The Second-Order Polarization Propagator Approximation (SOPPA) method coupled to the polarizable continuum model
J.J. Eriksen, L.M. Solanko, L.J. Nåbo, D. Wüstner, S.P.A. Sauer, J. Kongsted
Computational and Theoretical Chemistry vol. 1040, 54-60 (2014) - Equation-of-motion coupled cluster perturbation theory revisited
J.J. Eriksen, P. Jørgensen, J. Olsen, J. Gauss
J. Chem. Phys. 140, 174114 (2014) - The Dalton quantum chemistry program system
K. Aidas, C. Angeli, K.L. Bak, V. Bakken, R. Bast, L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani, P. Dahle, E.K. Dalskov, U. Ekström, T. Enevoldsen, J.J. Eriksen, P. Ettenhuber, B. Fernández, L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier, C.Hättig, H. Heiberg, T. Helgaker, A. C. Hennum, H. Hettema, E. Hjertenæs, S. Høst, I.‐M. Høyvik, M. F. Iozzi, B. Jansík, H.J. Aa Jensen, D. Jonsson, P. Jørgensen, J. Kauczor, S. Kirpekar, T. Kjærgaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch, J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue, O.B. Lutnæs, J.I. Melo, K.V. Mikkelsen, R.H. Myhre, C. Neiss, C.B. Nielsen, P. Norman, J. Olsen, J.M.H. Olsen, A. Osted, M.J. Packer, F. Pawlowski, T.B. Pedersen, P.F. Provasi, S. Reine, Z. Rinkevicius, T.A. Ruden, K. Ruud, V.V. Rybkin, P. Sałek, C. Samson, A. Sánchez De Merás, T. Saue, S.P.A. Sauer, B. Schimmelpfennig, K. Sneskov, A.H. Steindal, K.O. Sylvester‐Hvid, P.R. Taylor, A.M. Teale, E.I. Tellgren, D.P. Tew, A.J. Thorvaldsen, L. Thøgersen, O. Vahtras, M.A. Watson, D.J.D. Wilson, M. Ziolkowski, H. Ågren
Wiley Interdisciplinary Reviews: Computational Molecular Science vol. 4/ issue 3, 269–284 (2014) - A Lagrangian framework for deriving triples and quadruples corrections to the CCSD energy
J.J. Eriksen, K. Kristensen, T. Kjærgaard, P. Jørgensen, J. Gauss
J. Chem. Phys. 140, 064108 (2014) - Failures of TDDFT in describing the lowest intramolecular charge-transfer excitation in para-nitroaniline
J.J. Eriksen, S.P.A. Sauer, K.V. Mikkelsen, O. Christiansen, H.J. Aa Jensen, J. Kongsted
Molecular Physics vol. 111/ issue 9-11, 1235-1248 (2013) - On the importance of excited state dynamic response electron correlation in polarizable embedding methods
J.J. Eriksen, S.P.A. Sauer, K.V. Mikkelsen, H. J. Aa Jensen, J. Kongsted
Journal of Computational Chemistry vol. 33/ issue 25, 2012-2022 (2012) - Computational protocols for prediction of solute NMR relative chemical shifts. A case study of L-tryptophan in aqueous solution
J.J. Eriksen, J.M.H. Olsen, K. Aidas, H. Ågren, K.V. Mikkelsen, J. Kongsted
Journal of Computational Chemistry vol. 32/ issue 13, 2853-2864 (2011)