175 citations · 220 across the 16 of their papers we have counts for
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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…
Controlling spin- antiferromagnetic interaction strength in nanographene dimers
Robiatul Adawia, Pawel Tecmer, Pawel Potasz
We demonstrate that the effective spin-exchange coupling in open-shell nanographene dimers can be precisely tuned via tip-induced dehydrogenation of selected carbon atoms. Usin…
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…
Frozen density embedding with pCCD electron densities
Rahul Chakraborty, Paweł Tecmer
The pair-coupled-cluster doubles (pCCD) method has emerged as a viable approach for quantum-chemical studies of strongly correlated systems. Despite its lower formal scaling (O(N$^…
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…