6 citations · 7 across the 4 of their papers we have counts for
10 papers
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…
Ionization Potentials at Mean-Field Computational Cost: The Extended Koopmans' Framework for pCCD
Seyedehdelaram Jahani, Katharina Boguslawski, PaweÅ 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…
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…
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…
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…