Formulation and Implementation of Frequency-Dependent Linear Response Properties with Relativistic Coupled Cluster Theory for GPU-accelerated Computer …

X Yuan, L Halbert, JV Pototschnig… - Journal of chemical …, 2024 - ACS Publications
We present the development and implementation of relativistic coupled cluster linear
response theory (CC-LR), which allows the determination of molecular properties arising …

Tensor Hypercontraction of Cluster Perturbation Theory: Quartic Scaling Perturbation Series for the Coupled Cluster Singles and Doubles Ground-State Energies

AE Hillers-Bendtsen, KV Mikkelsen… - Journal of Chemical …, 2024 - ACS Publications
Even though cluster perturbation theory has been shown to be a robust noniterative
alternative to coupled cluster theory, it is still plagued by high order polynomial …

Cluster Perturbation Theory for Core Excited States and Core Ionization Potentials Using Core-Valence Separation

AE Hillers-Bendtsen… - The Journal of …, 2024 - ACS Publications
The development of accurate and fast computational procedures for the ab initio calculation
of X-ray spectroscopies is paramount to facilitate theoretical analysis of modern X-ray …

Coupled cluster theory on modern heterogeneous supercomputers

HH Corzo, AE Hillers-Bendtsen, A Barnes… - Frontiers in …, 2023 - frontiersin.org
This study examines the computational challenges in elucidating intricate chemical systems,
particularly through ab-initio methodologies. This work highlights the Divide-Expand …

Special Topic on High Performance Computing in Chemical Physics

TP Straatsma, TL Windus, T Nakajima - The Journal of Chemical …, 2023 - pubs.aip.org
Computational modeling and simulation have become indispensable scientific tools in
virtually all areas of chemical, biomolecular, and materials systems research. Computation …

Corrigendum: Coupled cluster theory on modern heterogeneous supercomputers

HH Corzo, AE Hillers-Bendtsen, A Barnes… - Frontiers in …, 2023 - frontiersin.org
In the published article, the bibliography file was corrupted. As a consequence there were
several inconsistencies within the citation list: titles did not match author lists or journal name …