2 papers
cond-mat.mtrl-sci2026
A Large-scale Parallel Implementation of Quasi-Four-Component Relativistic Density Functional Theory with Numeric Atom-centered Orbitals
Wentao Zhang, Rundong Zhao, Volker Blum
We present a large-scale parallel implementation of fully relativistic density functional theory (DFT) for both molecules and periodic solids, using the quasi-four-component (Q4C)…
physics.chem-ph2018
Interlocking mechanism between molecular gears attached to surfaces
Rundong Zhao, Yan-Ling Zhao, Fei Qi +3
While molecular machines play an increasingly significant role in nanoscience research and applications, there remains a shortage of investigations and understanding of the molecul…