Author

Yiwen Wang

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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

Open access Jul 2026

Assessing Constrained Nuclear–Electronic Orbital Theory for the Floppy CH 5 + Ion: Geometry-Dependent Zero-Point Effects on Structure, Hydrogen Rearrangement Dynamics, and Simulated IR Spectra

Recently, constrained nuclear–electronic orbital (CNEO) theory has been developed to incorporate nuclear quantum delocalization and zero-point effects into quantum chemistry calculations and ab initio molecular simulations. Motivated by discussions with John Stanton, we apply CNEO methods to protonated methane, CH5 +,...

Yiwen Wang, Zehua Chen, Yuzhe Zhang et al. · Journal of Physical Chemistr... · 0 citations