Coupled cluster theory on modern heterogeneous supercomputers

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

Publikováno v: Frontiers in Chemistry, Vol 11 (2023)

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://doaj.org/article/8941507d0e3b4b908ce7a19d850379b8

Cluster perturbation theory. VIII. First order properties for a coupled cluster state

Autor: Andreas Erbs Hillers-Bendtsen, Nicolai Machholdt Høyer, Frederik Ørsted Kjeldal, Kurt V. Mikkelsen, Jeppe Olsen, Poul Jørgensen

Publikováno v: Hillers-Bendtsen, A E, Høyer, N M, Kjeldal, F Ø, Mikkelsen, K V, Olsen, J & Jørgensen, P 2022, ' Cluster perturbation theory. VIII. First order properties for a coupled cluster state ', Journal of Chemical Physics, vol. 157, no. 2, 024108 . https://doi.org/10.1063/5.0082585

We have extended cluster perturbation (CP) theory to comprehend the calculation of first order properties (FOPs). We have determined CP FOP series where FOPs are determined as a first energy derivative and also where the FOPs are determined as a gene

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::3314af027b7dab23edfad47f8ed02044
https://pure.au.dk/portal/da/publications/cluster-perturbation-theory-viii-first-order-properties-for-a-coupled-cluster-state(53b5e721-8c96-4d27-8103-ca0404e377ce).html

Cluster perturbation theory. VI. Ground-state energy series using the Lagrangian

Autor: Nicolai Machholdt Høyer, Frederik Ørsted Kjeldal, Andreas Erbs Hillers-Bendtsen, Kurt V. Mikkelsen, Jeppe Olsen, Poul Jørgensen

Publikováno v: Høyer, N M, Kjeldal, F O, Hillers-Bendtsen, A E, Mikkelsen, K V, Olsen, J & Jørgensen, P 2022, ' Cluster perturbation theory. VI. Ground-state energy series using the Lagrangian ', Journal of Chemical Physics, vol. 157, no. 2, 024106 . https://doi.org/10.1063/5.0082583

We have extended cluster perturbation (CP) theory to comprehend the Lagrangian framework of coupled cluster (CC) theory and derived the CP Lagrangian energy series ( L CP) where the 2 n + 1/2 n + 2 rules for the cluster amplitudes and multipliers are

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::9ec6ae70e61354f9b3b43ab1fff15e33
https://doi.org/10.1063/5.0082583

Cluster perturbation theory. I. Theoretical foundation for a coupled cluster target state and ground-state energies

Autor: Poul Jørgensen, Filip Pawłowski, Jeppe Olsen

Publikováno v: Pawłowski, F, Olsen, J & Jørgensen, P 2019, ' Cluster perturbation theory : I. Theoretical foundation for a coupled cluster target state and ground-state energies ', Journal of Chemical Physics, vol. 150, no. 13, 134109 . https://doi.org/10.1063/1.5004037

We introduce a new class of perturbation models - the cluster perturbation (CP) models - where the major drawbacks of Møller-Plesset perturbation theory and coupled cluster perturbation theory have been eliminated. In CP theory, we consider a target

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::94186b239d0a946abd3b7a27e3ec38c6
https://pubmed.ncbi.nlm.nih.gov/30954041

Characterization and Generation of Local Occupied and Virtual Hartree–Fock Orbitals

Autor: Ida-Marie Høyvik, Poul Jørgensen

Publikováno v: Høyvik, I M & Jørgensen, P 2016, ' Characterization and Generation of Local Occupied and Virtual Hartree-Fock Orbitals ', Chemical Reviews, vol. 116, no. 5, pp. 3306-3327 . https://doi.org/10.1021/acs.chemrev.5b00492

The scope of this review article is to discuss the locality of occupied and virtual orthogonal Hartree-Fock orbitals generated by localization function optimization. Locality is discussed from the stand that an orbital is local if it is confined to a

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::0745f31a65f4151b51ebaf86c79f610c
https://doi.org/10.1021/acs.chemrev.5b00492