Author

Xi Xu

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Preprint Oct 2026

Constrained Nuclear-Electronic Orbital Time-Dependent Density Functional Theory for Excited-State Dynamics with Nuclear Quantum Effects

Nuclear quantum effects can strongly influence excited-state processes involving light nuclei, yet their inclusion in practical molecular dynamics remains challenging. We develop constrained nuclear-electronic orbital time-dependent density functional theory (CNEO-TDDFT), which incorporates quantum-nuclear delocalizati...

Yi-Wen Wang, Ze-Hua Chen, Xi Xu et al. · 0 citations

Aug 2026

Analytic energy gradients of constrained nuclear-electronic orbital second-order Møller-Plesset perturbation theory with electron-electron correlation.

Nuclear quantum effects are essential for accurately describing hydrogen-containing systems, yet their incorporation into correlated electronic structure methods remains challenging. In this work, we develop a practical constrained nuclear-electronic orbital second-order Møller-Plesset perturbation theory with electron...

Niang Chen, Xi Xu · Journal of Chemical Physics · 0 citations