This is our second paper on constrained nuclear-electronic orbital density functional theory (cNEO-DFT).
In this paper, we presented the full-quantum formulation, which treats all electrons and nuclei quantum mechanically. The analytic gradient of cNEO-DFT is developed and applied to geometry optimizations. The geometric isotope effects are captured.
This is the second paper by Xi Xu. More to expect along this line in the future. 🙂 🙂 🙂Read the full article at: https://aip.scitation.org/doi/full/10.1063/5.0014001