Δ-based composite models for calculating x-ray absorption and emission energies.

Autor: Zamani, Abdulrahman Y., Hratchian, Hrant P.

Publikováno v: Journal of Chemical Physics; 12/14/2023, Vol. 159 Issue 22, p1-12, 12p

Assessing the performance of ΔSCF and the diagonal second-order self-energy approximation for calculating vertical core excitation energies.

Autor: Zamani, Abdulrahman Y., Hratchian, Hrant P.

Publikováno v: Journal of Chemical Physics; 8/28/2022, Vol. 157 Issue 8, p1-10, 10p

Coupled cluster theory on modern heterogeneous supercomputers

Autor: Corzo, Hector H., Hillers-Bendtsen, Andreas Erbs, Barnes, Ashleigh, Zamani, Abdulrahman Y., Pawłowski, Filip, Olsen, Jeppe, Jørgensen, Poul, Mikkelsen, Kurt V., Bykov, Dmytro

Publikováno v: Corzo, H H, Hillers-Bendtsen, A E, Barnes, A, Zamani, A Y, Pawłowski, F, Olsen, J, Jørgensen, P, Mikkelsen, K V & Bykov, D 2023, ' Coupled cluster theory on modern heterogeneous supercomputers ', Frontiers in Chemistry, vol. 11, 1154526 . https://doi.org/10.3389/fchem.2023.1154526

This study examines the computational challenges in elucidating intricate chemical systems, particularly through ab-initio methodologies. This work highlights the Divide-Expand-Consolidate (DEC) approach for coupled cluster (CC) theory—a linear-sca

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=od______2751::fcd4b27fcb987d2b43e092166a2c1f38
https://curis.ku.dk/portal/da/publications/coupled-cluster-theory-on-modern-heterogeneous-supercomputers(35834a5f-0dba-4163-9f49-63e274b5671f).html