33 citations · 33 across the 1 of their papers we have counts for
2 papers
physics.chem-ph2026
Constrained Nuclear-Electronic Orbital Time-Dependent Density Functional Theory for Excited-State Dynamics with Nuclear Quantum Effects
Yiwen Wang, Zehua Chen, Xi Xu +1
Nuclear quantum effects can strongly influence excited-state processes involving light nuclei, yet their inclusion in practical molecular dynamics remains challenging. We develop c…
physics.chem-ph2021★ 33 cited
Molecular vibrational frequencies from analytic Hessian of constrained nuclear-electronic orbital density functional theory
Xi Xu, Yang Yang
Nuclear quantum effects are important in a variety of chemical and biological processes. The constrained nuclear-electronic orbital density functional theory (cNEO-DFT) has been de…