175 citations · 572 across the 29 of their papers we have counts for
37 papers
Ionization Potentials at Mean-Field Computational Cost: The Extended Koopmans' Framework for pCCD
Seyedehdelaram Jahani, Katharina Boguslawski, Paweł Tecmer
We introduce a mean-field-like computational model for calculating ionization potentials (IPs) based on the pair Coupled Cluster Doubles (pCCD) wave function. Specifically, our mod…
Oscillator Strengths and Transition Dipole Moments from a Simplified Equation-of-Motion Coupled Cluster Formalism within the Frozen-Pair Approximation
Seyedehdelaram Jahani, Katharina Boguslawski, Pawel Tecmer
In this work, we derive the working equations for the transition density matrices within the equation-of-motion frozen-pair coupled-cluster framework. We focus specifically on the…
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…
EOM-fpCCSD: An Accurate Alternative to EOM-CCSD for Doubly Excited and Charge-Transfer States
Katharina Boguslawski, Paweł Tecmer
We introduce a new equation-of-motion coupled-cluster method based on a pair coupled-cluster doubles (pCCD) reference, termed frozen-pair EOM-CCSD (EOM-fpCCSD). This approach combi…
Efficient Coupled-Cluster Python Frameworks for Next-Generation GPUs: A Comparative Study of CuPy and PyTorch on the Hopper and Grace Hopper Architecture
Antonina Dobrowolska, Julian Świerczyński, Paweł Tecmer +6
In this work, we introduce new batching algorithms to effectively handle large contractions encountered in coupled-cluster singles and doubles (CCSD) implementations in Python on t…
Analytic Gradients and Geometry Optimization for Orbital-Optimized Pair Coupled Cluster Doubles
Saman Behjou, Iulia Emilia Brumboiu, Katharina Boguslawski
We introduce a reusable geometry-optimization engine in PyBEST for analytic, gradient-driven molecular structure optimization, with particular emphasis on orbital-optimized pair co…