34 citations · 39 across the 4 of their papers we have counts for
4 papers
Spin-Consistency Constraints in Noncollinear Tensor TDA
Wenxian Qin, Tai Wang, Yue Yu +3
TDDFT for open-shell systems, whether spin-conserving or spin-flip, has long suffered from spin contamination. This problem arises because the single-excitation space built upon a…
Noncollinear Spin-Flip TDDFT for Potential Energy Surface Crossings: Conical Intersections and Spin Crossings
Xiaoyu Zhang, Tai Wang, Yi Qin Gao +1
We recently proposed a scheme to generalize collinear functionals to the noncollinear regime, termed the multicollinear approach. The resulting noncollinear functionals preserve sp…
Generating High-Precision Force Fields for Molecular Dynamics Simulations to Study Chemical Reaction Mechanisms using Molecular Configuration Transformer
Sihao Yuan, Xu Han, Jun Zhang +5
Theoretical studies on chemical reaction mechanisms have been crucial in organic chemistry. Traditionally, calculating the manually constructed molecular conformations of transitio…
Non-collinear density functional theory
Zhichen Pu, Hao Li, Qiming Sun +6
An approach to generalize any kind of collinear functionals in density functional theory to non-collinear functionals is proposed. This approach, for the very first time, satisfies…