21 citations · 28 across the 4 of their papers we have counts for
4 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…
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…
The relationship between structure and excited-state properties in polyanilines from geminal-based methods
Seyedehdelaram Jahani, Katharina Boguslawski, Paweł Tecmer
We employ state-of-the-art quantum chemistry methods to study the structure-to-property relationship in polyanilines (PANIs) of different lengths and oxidation states. Specifically…