42 citations · 51 across the 3 of their papers we have counts for
4 papers · 1 filter
Accelerating Pythonic coupled cluster implementations: a comparison between CPUs and GPUs
Maximilian H. Kriebel, Paweł Tecmer, Marta Gałyńska +2
We scrutinize how to accelerate the bottleneck operations of Pythonic coupled cluster implementations performed on a \texttt{NVIDIA} Tesla V100S PCIe 32GB (rev 1a) Graphics Process…
Assessing the accuracy of tailored coupled cluster methods corrected by electronic wave functions of polynomial cost
Aleksandra Leszczyk, Mihály Máté, Örs Legeza +1
Tailored coupled cluster theory represents a computationally inexpensive way to describe static and dynamical electron correlation effects. In this work, we scrutinize the performa…
Pythonic Black-box Electronic Structure Tool (PyBEST). An open-source Python platform for electronic structure calculations at the interface between chemistry and physics
Katharina Boguslawski, Aleksandra Leszczyk, Artur Nowak +4
Pythonic Black-box Electronic Structure Tool (PyBEST) represents a fully-fledged modern electronic structure software package developed at Nicolaus Copernicus University in Toruń.…
New Strategies in Modeling Electronic Structures and Properties with Applications to Actinides
Aleksandra Leszczyk, Paweł Tecmer, Katharina Boguslawski
This chapter discusses contemporary quantum chemical methods and provides general insights into modern electronic structure theory with a focus on heavy-element-containing compound…