Thomas Kjærgaard
Thomas Kjærgaard
Post Doc, qLEAP center for theoretical chemistry, Aarhus University
Email verificata su chem.au.dk
Titolo
Citata da
Citata da
Anno
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
942*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), 014107, 2010
1432010
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
882011
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), 104101, 2008
782008
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
672015
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
542012
Quasienergy formulation of damped response theory
K Kristensen, J Kauczor, T Kjærgaard, P Jørgensen
The Journal of chemical physics 131 (4), 044112, 2009
532009
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
522013
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
492008
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), 114102, 2012
472012
The divide–expand–consolidate MP2 scheme goes massively parallel
K Kristensen, T Kjærgaard, IM Høyvik, P Ettenhuber, P Jørgensen, ...
Molecular Physics 111 (9-11), 1196-1210, 2013
412013
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), 214104, 2011
402011
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
392009
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), 054102, 2016
382016
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
292007
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
282017
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), 064108, 2014
282014
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
282010
Ab initio calculation of magnetic circular dichroism
T Kjærgaard, S Coriani, K Ruud
Wiley Interdisciplinary Reviews: Computational Molecular Science 2 (3), 443-455, 2012
242012
M.; de Merás
K Aidas, C Angeli, KL Bak, V Bakken, R Bast, L Boman, O Christiansen, ...
AS, 0
22
Il sistema al momento non può eseguire l'operazione. Riprova più tardi.
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