9 citations · 22 across the 6 of their papers we have counts for
4 papers · 1 filter
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…
Efficient and reliable modeling of large -electron systems with the Pariser--Parr--Pople Hamiltonian and pCCD-based methods
Zahra Karimi, Somayeh Ahmadkhani, Katharina Boguslawski +1
Model Hamiltonians offer a cost-effective way to capture the key physics of large -conjugated systems. In this work, we combine the Pariser--Parr--Pople (PPP) model Hamiltonian…
Simple and efficient computational strategies for calculating orbital energies and pair-orbital energies from pCCD-based methods
Seyedehdelaram Jahani, Somayeh Ahmadkhani, Katharina Boguslawski +1
We introduce affordable computational strategies for calculating orbital and pair-orbital energies in atomic and molecular systems. Our methods are based on the pair Coupled Cluste…
Linear Response pCCD-Based Methods: LR-pCCD and LR-pCCD+S Approaches for the Efficient and Reliable Modeling of Excited state Properties
Somayeh Ahmadkhani, Katharina Boguslawsk, Paweł Tecmer
In this work, we derive working equations for the Linear Response pair Coupled Cluster Doubles (LR-pCCD) ansatz and its extension to singles (S), LR-pCCD+S. These methods allow us…