activity
20192026
most citedA complete OSV-MP2 analytical gradient theory for molecular structure and dynamics simulations

17 citations · 63 across the 14 of their papers we have counts for

collaborators
Showing physics.comp-phShow all

1 paper · 1 filter

physics.comp-ph2022★ 17 cited

Nuclear-Electronic Orbital Approach to Quantization of Protons in Periodic Electronic Structure Calculations

Jianhang Xu, Ruiyi Zhou, Zhen Tao +4

The nuclear-electronic orbital (NEO) method is a well-established approach for treating nuclei quantum mechanically in molecular systems beyond the usual Born-Oppenheimer approxima…