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physics.chem-ph2021★ 38 cited
Incorporating Nuclear Quantum Effects in Molecular Dynamics with a Constrained Minimized Energy Surface
Zehua Chen, Yang Yang
The accurate incorporation of nuclear quantum effects in large-scale molecular dynamics (MD) simulations remains a significant challenge. Recently, we combined constrained nuclear-…
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…