Thomas Kjærgaard

Aarhus University — Denmark

Physics and Astronomy · Physical Sciences

25h-index2.9kcitations39works0.02yr avg
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Research Topics

Advanced Chemical Physics Studies(23), Spectroscopy and Quantum Chemical Studies(17), Advanced NMR Techniques and Applications(8), Molecular spectroscopy and chirality(7), Machine Learning in Materials Science(5)

Publications39 total

Accelerating Kohn‐Sham response theory using density fitting and the auxiliary‐density‐matrix method
International Journal of Quantum Chemistry·2018· 21 citedOpen Access
Density-Based Multilevel Hartree–Fock Model
Journal of Chemical Theory and Computation·2017· 39 cited
The divide–expand–consolidate coupled cluster scheme
Wiley Interdisciplinary Reviews Computational Molecular Science·2017· 47 cited
The Laplace transformed divide-expand-consolidate resolution of the identity second-order Møller-Plesset perturbation (DEC-LT-RIMP2) theory method
The Journal of Chemical Physics·2017· 29 citedOpen Access
Nuclei-selected atomic-orbital response-theory formulation for the calculation of NMR shielding tensors using density-fitting
The Journal of Chemical Physics·2016· 8 cited
The GPU‐enabled divide‐expand‐consolidate RI‐MP2 method (DEC‐RI‐MP2)
Journal of Computational Chemistry·2016· 25 cited
Massively parallel and linear-scaling algorithm for second-order Møller–Plesset perturbation theory applied to the study of supramolecular wires
Computer Physics Communications·2016· 22 citedOpen Access
The molecular gradient using the divide-expand-consolidate resolution of the identity second-order Møller-Plesset perturbation theory: The DEC-RI-MP2 gradient
The Journal of Chemical Physics·2016· 31 citedOpen Access
Explicitly correlated second-order Møller-Plesset perturbation theory in a Divide-Expand-Consolidate (DEC) context
The Journal of Chemical Physics·2016· 18 citedOpen Access
The explicitly correlated same number of optimized parameters (SNOOP-F12) scheme for calculating intermolecular interaction energies
The Journal of Chemical Physics·2016· 7 citedOpen Access
Orbital spaces in the divide-expand-consolidate coupled cluster method
The Journal of Chemical Physics·2016· 25 citedOpen Access
Efficient linear-scaling second-order Møller-Plesset perturbation theory: The divide–expand–consolidate RI-MP2 model
The Journal of Chemical Physics·2016· 53 citedOpen Access
Current Deficiencies and Paths for Future Improvement in Corporate Sustainability Reporting
Lecture notes in logistics·2015· 2 cited
Linear-Scaling Coupled Cluster with Perturbative Triple Excitations: The Divide–Expand–Consolidate CCSD(T) Model
Journal of Chemical Theory and Computation·2015· 94 citedOpen Access
Sustainability reporting revised - incorporating supply chain management, capabilities, and materiality
Figshare·2015Open Access
Charge-constrained auxiliary-density-matrix methods for the Hartree–Fock exchange contribution
The Journal of Chemical Physics·2014· 32 citedOpen Access
A Lagrangian framework for deriving triples and quadruples corrections to the CCSD energy
The Journal of Chemical Physics·2014· 48 citedOpen Access
Sustainability Performance of Scandinavian Corporations and their Value Chains assessed by UN Global Compact and Global Reporting Initiative standards - a way to identify superior performers?:A case study of 67 Multinational Corporations based in Scandinavia
2014
A perspective on the localizability of Hartree–Fock orbitals
Highlights in theoretical chemistry·2013· 2 cited
A perspective on the localizability of Hartree–Fock orbitals
Theoretical Chemistry Accounts·2013· 29 cited
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Frequent Co-authors

Poul Jørgensen(20), Kasper Kristensen(18), Simen Reine(11), Branislav Jansı́k(8), Sonia Coriani(7), Trygve Helgaker(7), Patrick Ettenhuber(6), Ida‐Marie Høyvik(6), Pablo Baudin(5), Janus J. Eriksen(4), Joanna Kauczor(4), Andreas J. Thorvaldsen(4), Dmytro Bykov(4), Heike Fliegl(3), Kenneth Ruud(3), Paweł Sałek(3), Yang Min Wang(3), Vebjørn Bakken(2), Christof Hättig(2), Henrik Koch(2)