3 papers
physics.chem-ph2021
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…
physics.chem-ph2020
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.…
physics.chem-ph2019
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…