1 citations · 1 across the 3 of their papers we have counts for
3 papers
Accelerating Structural Optimization through Fingerprinting Space Integration on the Potential Energy Surface
Shuo Tao, Xuecheng Shao, Li Zhu
Structural optimization has been a crucial component in computational materials research, and structure predictions have relied heavily on this technique in particular. In this stu…
Bound state breaking and the importance of thermal exchange-correlation effects in warm dense hydrogen
Zhandos Moldabekov, Sebastian Schwalbe, Maximilian Böhme +5
Hydrogen at extreme temperatures and pressures is ubiquitous throughout our universe and naturally occurs in a variety of astrophysical objects. In addition, it is of key relevance…
Machine Learning Electronic Structure Methods Based On The One-Electron Reduced Density Matrix
Xuecheng Shao, Lukas Paetow, Mark E. Tuckerman +1
The theorems of density functional theory (DFT) and reduced density matrix functional theory (RDMFT) establish a bijective map between the external potential of a many-body system…