Efficient and reliable modeling of large $\pi$-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 $\pi$-conjugated systems. In this work, we combine the Pariser--Parr--Pople (PPP) model Hamiltonian…