Research papers by PDC staff
Here is a list of recently published research papers by PDC staff members. For a full list of publications by PDC staff, use the link at the end of the page.
Note that for some of the papers you might need to click on "Show others and affiliations" to see the authors from PDC.
[1]
G. Netzer et al.,
"Tightly-integrated quantum–classical computing using the QHDL hardware description language,"
Future Generation Computer Systems, vol. 174, 2026.
[2]
Y. Chen et al.,
"Enabling mixed-precision in spectral element codes,"
Future Generation Computer Systems, vol. 174, 2026.
[3]
N. Jansson et al.,
"Design of Neko—A Scalable High‐Fidelity Simulation Framework With Extensive Accelerator Support,"
Concurrency and Computation, vol. 37, no. 2, 2025.
[4]
X. Li, M. Linares and P. Norman,
"VeloxChem : GPU-Accelerated Fock Matrix Construction Enabling Complex Polarization Propagator Simulations of Circular Dichroism Spectra of G-Quadruplexes,"
Journal of Physical Chemistry A, vol. 129, no. 2, pp. 633-642, 2025.
[5]
B. Sadhukhan et al.,
"Spin-lattice couplings and effect of displacements on magnetic interactions of a skyrmion system PdFe/Ir(111),"
SciPost Physics, vol. 18, no. 2, 2025.
[6]
M. Majdolhosseini, S. Kleiven and A. Villa,
"Molecular dynamics study of stiffness and rupture of axonal membranes,"
Brain Research Bulletin, vol. 223, 2025.
[7]
J. A. de Gracia Triviño et al.,
"VeloxChem Quantum-Classical Interoperability for Modeling of Complex Molecular Systems,"
Journal of Physical Chemistry A, vol. 129, no. 32, pp. 7575-7587, 2025.
[8]
M. Andersson et al.,
"Portable High-Performance Kernel Generation for a Computational Fluid Dynamics Code with DaCe,"
in Proceedings 31st European Conference on Parallel and Distributed Processing : Heteropar 202523RD International Workshop, 2025.
[9]
K. Kargeti et al.,
"Charge-state dependent spin-orbit coupling and quantum phase transitions in Ir-Ru oxides,"
Physical Review B, vol. 111, no. 19, 2025.
[10]
R. Stanly et al.,
"Direct numerical simulation of a starting rotorat Rec = 15000,"
Journal of Visualization, 2025.
[11]
M. Mousavi et al.,
"Specific chemical determinants are central for achieving ligands for selective detection of amyloid-β deposits in Alzheimer’s disease,"
Australian journal of chemistry (Print), vol. 78, no. 11, 2025.
[12]
P.-E. Eleftherakis et al.,
"POSTER : Performance Portability in GPU-Accelerated Spectral Finite Element Fluid Simulations: A Cross-layer Exploration Approach,"
in Proceedings Of The22Nd Acm International Conference On Computing Frontiers 2025, CF 2025, 2025, pp. 228-229.
[13]
M. Doijade et al.,
"Redesigning GROMACS Halo Exchange: Improving Strong Scaling with GPU-initiated NVSHMEM,"
in Proceedings of 2025 Workshops of the International Conference on High Performance Computing, Network, Storage, and Analysis, SC 2025 Workshops, 2025, pp. 1314-1329.
[14]
J. A. de Gracia Triviño and M. S. G. Ahlquist,
"Removing the Barrier in O-O Bond Formation Via the Combination of Intramolecular Radical Coupling and the Oxide Relay Mechanism,"
Journal of Physical Chemistry A, vol. 128, no. 19, pp. 3794-3800, 2024.
[15]
P. R. Hegde et al.,
"Beyond the Buzz : Strategic Paths for Enabling Useful NISQ Applications,"
in Proceedings of the 21st ACM International Conference on Computing Frontiers, CF 2024, 2024, pp. 310-313.
[16]
S. Markidis, M. Gokhale and I. B. Peng,
"Message from the ICPP'24 Chairs,"
in ACM International Conference Proceeding Series, 2024.
[17]
S. Nassyr and D. Pleiter,
"Exploring Processor Micro-architectures Optimised for BLAS3 Micro-kernels,"
in Euro-Par 2024: Parallel Processing - 30th European Conference on Parallel and Distributed Processing, Proceedings, 2024, pp. 47-61.
[18]
N. Krahn et al.,
"tRNA shape is an identity element for an archaeal pyrrolysyl-tRNA synthetase from the human gut,"
Nucleic Acids Research, vol. 52, no. 2, pp. 513-524, 2024.
[19]
M. Karp et al.,
"Experience and analysis of scalable high-fidelity computational fluid dynamics on modular supercomputing architectures,"
The international journal of high performance computing applications, 2024.
[20]
N. Jansson et al.,
"Neko : A Modern, Portable, and Scalable Framework for Extreme-Scale Computational Fluid Dynamics,"
in 2024 IEEE International Conference on Cluster Computing workshops, cluster workshops 2024, 2024, pp. 156-157.
[21]
D. Araújo De Medeiros et al.,
"Understanding Layered Portability from HPC to Cloud in Containerized Environments,"
in Proceedings of the International Supercomputing Conference, Workshops, 2024.
[22]
M. Scott et al.,
"Variational Pair-Density Functional Theory : Dealing with Strong Correlation at the Protein Scale,"
Journal of Chemical Theory and Computation, vol. 20, no. 6, pp. 2423-2432, 2024.
[23]
G. Giobbio et al.,
"Trigonal NHC bis-pyridyl silver(i) complexes : a beacon of light in the darkness of light-emitting electrochemical cells?,"
Dalton Transactions, vol. 53, no. 46, pp. 18607-18615, 2024.
[24]
A. Alekseenko, S. Pall and E. Lindahl,
"GROMACS on AMD GPU-Based HPC Platforms : Using SYCL for Performance and Portability,"
in CUG2024 Proceedings, 2024.
[25]
N. Jansson et al.,
"Neko: A modern, portable, and scalable framework for high-fidelity computational fluid dynamics,"
Computers & Fluids, vol. 275, pp. 106243-106243, 2024.