T
Thomas Kjærgaard
Researcher at Aarhus University Hospital
Publications - 55
Citations - 2699
Thomas Kjærgaard is an academic researcher from Aarhus University Hospital. The author has contributed to research in topics: Coupled cluster & Møller–Plesset perturbation theory. The author has an hindex of 23, co-authored 52 publications receiving 2379 citations. Previous affiliations of Thomas Kjærgaard include University of Oslo & Aarhus University.
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Massively parallel and linear-scaling algorithm for second-order Møller–Plesset perturbation theory applied to the study of supramolecular wires
Thomas Kjærgaard,Pablo Baudin,Dmytro Bykov,Janus J. Eriksen,Patrick Ettenhuber,Kasper Kristensen,Jeff Larkin,Dmitry Liakh,Filip Pawłowski,Aaron Vose,Yang Min Wang,Poul Jørgensen +11 more
TL;DR: Strong and weak scalability of this scalable cross-platform hybrid MPI/OpenMP/OpenACC implementation of the Divide–Expand–Consolidate formalism with portable performance on heterogeneous HPC architectures are demonstrated.
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Accelerating Kohn‐Sham response theory using density fitting and the auxiliary‐density‐matrix method
Chandan Kumar,Heike Fliegl,Frank Jensen,Andrew M. Teale,Andrew M. Teale,Andrew M. Teale,Simen Reine,Thomas Kjærgaard +7 more
TL;DR: In this paper, an extension of the Kohn-Sham density functional theory with approximate treatment of the Coulomb and Exchange contributions to the response equations via the popular resolution-of-the-identity approximation as well as the auxiliary density matrix method (ADMM).
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The GPU‐enabled divide‐expand‐consolidate RI‐MP2 method (DEC‐RI‐MP2)
Dmytro Bykov,Thomas Kjærgaard +1 more
TL;DR: It is shown that the OpenACC compiler directives implementation efficiently accelerates the rate‐determining step of the DEC‐RI‐MP2 method with minor implementation effort, which results in a better load balance and thus in an overall scaling improvement of theDEC algorithm.
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Transoral robotic surgery and oropharyngeal cancer: a literature review.
Pádraig O'Leary,Thomas Kjærgaard +1 more
TL;DR: It is found that while TORS has some clear advantages and strengths and almost certainly a permanent place in future treatment, further research is necessary to correctly evaluate the role it will play in the complete management of oropharyngeal cancer.
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Explicitly correlated second-order Møller-Plesset perturbation theory in a Divide-Expand-Consolidate (DEC) context
Yang Min Wang,Christof Hättig,Simen Reine,Edward F. Valeev,Thomas Kjærgaard,Kasper Kristensen +5 more
TL;DR: The working equations for the DEC-RIMP2-F12 method are presented and proof of concept numerical results for a set of test molecules and an important feature of the DEC scheme is the inherent error control defined by a single parameter.