Thomas D. Kühne

Helmholtz-Zentrum Dresden-Rossendorf — Germany

Physics and Astronomy · Physical Sciences

49h-index12.3kcitations355works1.82yr avg
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Research Topics

Spectroscopy and Quantum Chemical Studies(82), Advanced Chemical Physics Studies(55), Plant Virus Research Studies(49), Quantum, superfluid, helium dynamics(43), Chalcogenide Semiconductor Thin Films(31)

Publications355 total

SCF framework, HF stability and RPA correlation for Jordan-Wigner-transformed spin Hamiltonians on arbitrary coupling topologies
arXiv (Cornell University)·2026Open Access
SCF framework, HF stability and RPA correlation for Jordan-Wigner-transformed spin Hamiltonians on arbitrary coupling topologies
ArXiv.org·2026Open Access
The CP-PAW code package for first-principles calculations from a user's perspective
ArXiv.org·2026Open Access
Hitchhiker's guide to second-generation Car-Parrinello ab-initio molecular dynamics
ArXiv.org·2026Open Access
The CP-PAW code package for first-principles calculations from a user's perspective
arXiv (Cornell University)·2026Open Access
Hitchhiker's guide to second-generation Car-Parrinello ab-initio molecular dynamics
arXiv (Cornell University)·2026Open Access
The CP2K Program Package Made Simple
The Journal of Physical Chemistry B·2026· 1 citedOpen Access
Theory-Guided Discovery of Ion-Exchanged Poly(heptazine imide) Photocatalysts Using First-Principles Many-Body Perturbation Theory
Journal of the American Chemical Society·2026Open Access
Erratum: “Submatrix and GPU-accelerated implementation of density matrix tight-binding” [J. Chem. Phys. 163, 132501 (2025)]
The Journal of Chemical Physics·2026Open Access
Benchmarking Universal Interatomic Potentials on Elemental Systems
arXiv (Cornell University)·2025Open Access
Benchmarking Universal Machine Learning Interatomic Potentials on Elemental Systems
arXiv (Cornell University)·2025Open Access
Computational Characterization of the Role of <scp>LEM2</scp> / <scp>LaminA</scp> Interactions on the Stability of <scp>BAF</scp> ‐Dimer Using Molecular Simulations
Proteins Structure Function and Bioinformatics·2025Open Access
Mixed Gaussian and plane wave basis set implementation of the random phase approximation and of <i>σ</i> -functionals within the program package CP2K
The Journal of Chemical Physics·2025
Scalable machine learning model for energy decomposition analysis in aqueous systems
The Journal of Chemical Physics·2025Open Access
Mixed Gaussian and plane wave basis set implementation of the random phase approximation and of σ-functionals within the program package CP2K
2025Open Access
NH <sub>3</sub> ‐Guided Low‐Temperature Nanostructural Refinement Boosts Visible‐Light‐Driven H <sub>2</sub> O <sub>2</sub> Synthesis in Ionic Carbon Nitrides
Advanced Materials·2025· 1 citedOpen Access
Role of light and heavy alkalis in Cu(In,Ga)Se <sub>2</sub> absorbers
Journal of Physics Energy·2025Open Access
Resonating valence bond pairing energy in graphene by quantum Monte Carlo
arXiv (Cornell University)·2025Open Access
Theory-Guided Discovery of Ion-Exchanged Poly(heptazine Imide) Photocatalysts Using First-Principles Many-Body Perturbation Theory
2025
Mixed Gaussian and plane wave basis set implementation of the random phase approximation and of σ-functionals within the program package CP2K
2025Open Access
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Frequent Co-authors

Michele Parrinello(11), Rustam Z. Khaliullin(9), Matthias Krack(9), Hossein Mirhosseini(6), S. Caravati(5), Marco Bernasconi(5), Peter Vöhringer(4), Hossam Elgabarty(4), Ole Schütt(3), Robert R. Schade(3), Christian Plessl(3), Mischa Bonn(3), Yuki Nagata(3), Ramya Kormath Madam Raghupathy(3), Hagai Eshet(3), Jörg Behler(3), Sudhir K. Sahoo(3), Markus Antonietti(3), Alfio Lazzaro(2), Hans Pabst(2)