11 citations · 31 across the 11 of their papers we have counts for
11 papers
A Flexible, Automated, and Basis-Set Insensitive Domain-Based Charge-Transfer Decomposition for Correlated Wavefunctions and its Application to Inter- and Intramolecular Cases
Lena Szczuczko, Julia Szczuczko, Marta Gałyńska +1
We present a flexible, automated, and basis-set insensitive domain-based charge-transfer (CT) decomposition framework that can be combined with any CI-type excited-state wavefuncti…
Tuning Domain-Based Charge Transfer in Organic Dyes: Impact of Heteroatom Doping on the -Linker of Carbazole-Based Systems
Ram Dhari Pandey, Marta Galynska, Katharina Boguslawski +1
This work presents an innovative computational study of domain-based charge transfer that leverages the localized orbitals of pair coupled cluster doubles (pCCD). This method enabl…
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…
Changing the paradigm in f-containing cold molecules: the impact of spin-orbit coupling and f-d transitions on quasi-bound vibrational states
Marta Gałyńska, Matheus M. F. de Moraes, Paweł Tecmer +1
Present-day state-of-the-art ab initio many-body calculations on f-block containing cold molecules heavily focus on perturbative approaches for spin-orbit coupling and exclude a su…
Exploring electron affinities, LUMO energies, and band gaps with electron-pair theories
Marta Gałyńska, Paweł Tecmer, Katharina Bogusławski
We introduce the electron attachment equation-of-motion pair coupled cluster doubles (EA-EOM-pCCD) ansatz, which allows us to inexpensively compute electron affinities, energies of…
Delving into the Catalytic Mechanism of Molybdenum Cofactors: A Novel Coupled Cluster Study
Marta Gałyńska, Matheus Morato F. de Moraes, Paweł Tecmer +1
In this work, we use modern electronic structure methods to model the catalytic mechanism of different variants of the molybdenum cofactor (Moco). We investigate the dependence of…
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…
Benchmarking ionization potentials from the simple pCCD model
Saddem Mamache, Marta Gałyńska, Katharina Boguslawski
The electron-detachment energy is measured by its ionization potential (IP). As a result, it is a fundamental observable and important molecular electronic signature in photoelectr…
Transferable Potential Function for Flexible HO Molecules Based on the Single Center Multipole Expansion
Elvar Örn Jónsson, Soroush Rasti, Marta Galynska +2
A potential function is presented for describing a system of flexible HO molecules based on the single center multipole expansion (SCME) of the electrostatic interaction. The m…