175 citations · 214 across the 14 of their papers we have counts for
22 papers · 1 filter
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…
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…
Frontier Orbital Engineering in Heteroatom-Doped Prototypical Organic Dyes for Dye-Sensitized Solar Cells
Aditi Singh, Ram Dhari Pandey, Subrata Jana +3
The computational design of heteroatom-doped organic dyes for dye-sensitized solar cells (DSSCs) remains challenging, as predictive methods must accurately describe long-range char…