42 citations · 135 across the 5 of their papers we have counts for
5 papers
Toward Reliable Dipole Moments without Single Excitations: The Role of Orbital Rotations and Dynamical Correlation
Rahul Chakraborty, Matheus Morato F. de Moraes, Katharina Boguslawski +3
The dipole moment is a crucial molecular property linked to a molecular system's bond polarity and overall electronic structure. To that end, the electronic dipole moment, which re…
A configuration interaction correction on top of pair coupled cluster doubles
Artur Nowak, Katharina Boguslawski
Numerous numerical studies have shown that geminal-based methods are a promising direction to model strongly correlated systems with low computational costs. Several strategies hav…
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.…
Orbital entanglement and correlation from pCCD-tailored Coupled Cluster wave functions
Artur Nowak, Ors Legeza, Katharina Boguslawski
Wave functions based on electron-pair states provide inexpensive and reliable models to describe quantum many-body problems containing strongly-correlated electrons, given that bro…
Assessing the accuracy of simplified Coupled Cluster methods for electronic excited states in f0 actinide compounds
Artur Nowak, Paweł Tecmer, Katharina Boguslawski
We scrutinize the performance of different variants of equation of motion coupled cluster (EOM-CC) methods to predict electronic excitation energies and excited state potential ene…