<italic>Ab initio</italic>path-integral molecular dynamics and the quantum nature of hydrogen bonds

Ab initiopath-integral molecular dynamics and the quantum nature of hydrogen bonds

Feng Yexin¹, Chen Ji¹, Li Xin-Zheng^{2, 3, †,}, Wang Enge^{1, 3}

Thermodynamic integration based onab initioPIMD sampling for the calculation of the free-energy change due to NQEs in the water monomer and dimer.F′(λ) is as defined in Eq. (9), but divided by the number of water molecules in the simulation cell. Integration of this quantity from 0 to 1 gives us the final ΔF[nH₂O]/n.^[57]