[HTML][HTML] Roadmap on electronic structure codes in the exascale era
Electronic structure calculations have been instrumental in providing many important
insights into a range of physical and chemical properties of various molecular and solid …
insights into a range of physical and chemical properties of various molecular and solid …
Noctua2 Supercomputer
Noctua 2 is a supercomputer operated at the Paderborn Center for Parallel Computing
(PC2) at Paderborn University in Germany. Noctua 2 was inaugurated in 2022 and is an …
(PC2) at Paderborn University in Germany. Noctua 2 was inaugurated in 2022 and is an …
Ab initio guided atomistic modelling of nanomaterials on exascale high-performance computing platforms
JJG Moreno - Nano Futures, 2024 - iopscience.iop.org
The continuous development of increasingly powerful supercomputers makes theory-guided
discoveries in materials and molecular sciences more achievable than ever before. On this …
discoveries in materials and molecular sciences more achievable than ever before. On this …
[HTML][HTML] Toward an FPGA-based dedicated computer for molecular dynamics simulations
P Hamm - The Journal of Chemical Physics, 2025 - pubs.aip.org
First steps toward a molecular dynamics (MD) implementation in a cluster of field-
programmable gate arrays (FPGAs) are presented, reaching a simulation speed of a few …
programmable gate arrays (FPGAs) are presented, reaching a simulation speed of a few …
Optimizing Communication for Latency Sensitive HPC Applications on up to 48 FPGAs Using ACCL
Most FPGA boards in the HPC domain are well-suited for parallel scaling because of the
direct integration of versatile and high-throughput network ports. However, the utilization of …
direct integration of versatile and high-throughput network ports. However, the utilization of …
SERI: High-Throughput Streaming Acceleration of Electron Repulsion Integral Computation in Quantum Chemistry using HBM-based FPGAs
P Stachura, G Li, X Wu, C Plessl… - 2024 34th International …, 2024 - ieeexplore.ieee.org
The computation of electron repulsion integrals (ERIs) is a key component for quantum
chemical methods. The intensive computation and bandwidth demand for ERI evaluation …
chemical methods. The intensive computation and bandwidth demand for ERI evaluation …