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Thomas Kjærgaard
Thomas Kjærgaard
Post Doc, qLEAP center for theoretical chemistry, Aarhus University
Verified email at chem.au.dk
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Year
The D alton quantum chemistry program system
K Aidas, C Angeli, KL Bak, V Bakken, R Bast, L Boman, O Christiansen, ...
Wiley Interdisciplinary Reviews: Computational Molecular Science 4 (3), 269-284, 2014
1412*2014
Linear scaling coupled cluster method with correlation energy based error control
M Ziółkowski, B Jansík, T Kjærgaard, P Jørgensen
The Journal of chemical physics 133 (1), 2010
1652010
A locality analysis of the divide–expand–consolidate coupled cluster amplitude equations
K Kristensen, M Ziółkowski, B Jansík, T Kjærgaard, P Jørgensen
Journal of Chemical Theory and Computation 7 (6), 1677-1694, 2011
1022011
Variational and robust density fitting of four-center two-electron integrals in local metrics
S Reine, E Tellgren, A Krapp, T Kjærgaard, T Helgaker, B Jansik, S Høst, ...
The Journal of chemical physics 129 (10), 2008
1022008
Linear-scaling coupled cluster with perturbative triple excitations: The divide–expand–consolidate CCSD (T) model
JJ Eriksen, P Baudin, P Ettenhuber, K Kristensen, T Kjærgaard, ...
Journal of Chemical Theory and Computation 11 (7), 2984-2993, 2015
922015
Attractive electron–electron interactions within robust local fitting approximations
P Merlot, T Kjærgaard, T Helgaker, R Lindh, F Aquilante, S Reine, ...
Journal of Computational Chemistry 34 (17), 1486-1496, 2013
802013
Quasienergy formulation of damped response theory
K Kristensen, J Kauczor, T Kjærgaard, P Jørgensen
The Journal of chemical physics 131 (4), 2009
752009
MP2 energy and density for large molecular systems with internal error control using the Divide-Expand-Consolidate scheme
K Kristensen, IM Høyvik, B Jansik, P Jørgensen, T Kjærgaard, S Reine, ...
Physical Chemistry Chemical Physics 14 (45), 15706-15714, 2012
712012
Molecular gradient for second-order Møller-Plesset perturbation theory using the divide-expand-consolidate (DEC) scheme
K Kristensen, P Jørgensen, B Jansík, T Kjærgaard, S Reine
The Journal of Chemical Physics 137 (11), 2012
562012
Efficient linear-scaling second-order Møller-Plesset perturbation theory: The divide–expand–consolidate RI-MP2 model
P Baudin, P Ettenhuber, S Reine, K Kristensen, T Kjærgaard
The Journal of chemical physics 144 (5), 2016
552016
Hartree-Fock and Kohn-Sham time-dependent response theory in a second-quantization atomic-orbital formalism suitable for linear scaling
T Kjærgaard, P Jørgensen, J Olsen, S Coriani, T Helgaker
The Journal of chemical physics 129 (5), 054106, 2008
552008
The divide–expand–consolidate MP2 scheme goes massively parallel
K Kristensen, T Kjaergaard, IM Høyvik, P Ettenhuber, P Jørgensen, ...
Molecular Physics 111 (9-11), 1196-1210, 2013
492013
Damped response theory description of two-photon absorption
K Kristensen, J Kauczor, AJ Thorvaldsen, P Jørgensen, T Kjærgaard, ...
The Journal of chemical physics 134 (21), 2011
492011
The divide–expand–consolidate coupled cluster scheme
T Kjærgaard, P Baudin, D Bykov, K Kristensen, P Jørgensen
Wiley Interdisciplinary Reviews: Computational Molecular Science 7 (6), e1319, 2017
472017
A Lagrangian framework for deriving triples and quadruples corrections to the CCSD energy
JJ Eriksen, K Kristensen, T Kjærgaard, P Jørgensen, J Gauss
The Journal of Chemical Physics 140 (6), 2014
442014
Gauge-Origin Independent Formulation and Implementation of Magneto-Optical Activity within Atomic-Orbital-Density Based Hartree− Fock and Kohn− Sham Response Theories
T Kjaergaard, P Jørgensen, AJ Thorvaldsen, P Sałek, S Coriani
Journal of Chemical Theory and Computation 5 (8), 1997-2020, 2009
422009
Density-based multilevel Hartree–Fock model
S Sæther, T Kjærgaard, H Koch, IM Høyvik
Journal of Chemical Theory and Computation 13 (11), 5282-5290, 2017
332017
Gauge-origin-independent coupled cluster singles and doubles calculation of magnetic circular dichroism of azabenzenes and phosphabenzene using London orbitals
T Kjærgaard, B Jansík, P Jørgensen, S Coriani, J Michl
The Journal of Physical Chemistry A 111 (44), 11278-11286, 2007
332007
Ab initio calculation of magnetic circular dichroism
T Kjærgaard, S Coriani, K Ruud
Wiley Interdisciplinary Reviews: Computational Molecular Science 2 (3), 443-455, 2012
322012
An atomic-orbital-based Lagrangian approach for calculating geometric gradients of linear response properties
S Coriani, T Kjærgaard, P Jørgensen, K Ruud, J Huh, R Berger
Journal of Chemical Theory and Computation 6 (4), 1028-1047, 2010
302010
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