175 citations · 247 across the 19 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…
Geminal-based strategies for modeling large building blocks of organic electronic materials
Paweł Tecmer, Marta Gałyńska, Lena Szczuczko +1
We elaborate on unconventional electronic structure methods based on geminals and their potential to advance the rapidly developing field of organic photovoltaics (OPV). Specifical…
Static Embedding with Pair Coupled Cluster Doubles Based Methods
Rahul Chakraborty, Katharina Boguslawski, Paweł Tecmer
Quantum embedding methods have recently developed significantly to model large molecular structures. This work proposes a novel wave function theory in density functional theory (W…
The relationship between structure and excited-state properties in polyanilines from geminal-based methods
Seyedehdelaram Jahani, Katharina Boguslawski, Paweł Tecmer
We employ state-of-the-art quantum chemistry methods to study the structure-to-property relationship in polyanilines (PANIs) of different lengths and oxidation states. Specifically…