Excited States from Quasiparticle Hamiltonian Based on Density Functional Theory
Chemical Physics
2026-05-06 v2
Abstract
Recent advances in occupancy extrapolation (OE) show that potential of orbital-occupation based energy functions can describe electronic excitations. Here, the OE method in the particle-hole channel is extended to an effective quasiparticle Hamiltonian, enabling a multi-configurational description beyond single-determinant OE and SCF. The method performs comparably to the Bethe-Salpeter equation for valence singlet and charge-transfer excitations, and better for valence triplet and Rydberg states, supporting its accuracy and broad applicability.
Cite
@article{arxiv.2604.27190,
title = {Excited States from Quasiparticle Hamiltonian Based on Density Functional Theory},
author = {Yang Shen and Yichen Fan and Weitao Yang},
journal= {arXiv preprint arXiv:2604.27190},
year = {2026}
}