4 papers
Localised and Delocalised Charge Distribution in a Diamine Cation and Rydberg Excited State: A Challenging Test for Density Functionals
Benedikt O. Birgisson, Marta Gałyńska, Hemanadhan Myneni +3
The balance between localised and delocalised electron distribution in the N,N'-dimethylpiperazine (DMP) molecule in the 3s Rydberg excited state and in the fully ionised DMP p…
Benchmarking ionization potentials from pCCD tailored coupled cluster models
Marta Gałyńska, Katharina Boguslawski
The ionization potential (IP) is an important parameter providing essential insights into the reactivity of chemical systems. IPs are also crucial for designing, optimizing, and un…
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…