3 papers
physics.comp-ph2026
Nonadiabatic Molecular Dynamics on Real-time Excited-State Surfaces via Machine Learning Hamiltonians
Changwei Zhang, Yang Zhong, Zhi-Guo Tao +6
Simulating the coupled, nonequilibrium dynamics of electrons and nuclei is a central challenge in chemistry, physics, and materials science, governing phenomena from photocatalysis…
cond-mat.supr-con2026
First-Principles Quantum-Spectral framework for Elementary Vortex Pinning in superconductors
Haozhe Shi, Yuncheng Xie, Tong Zhang +2
The critical current of a type-II superconductor is controlled by vortex pinning, whose microscopic input is the elementary pinning force. Scanning tunneling spectroscopy has shown…
cond-mat.mtrl-sci2026
Symmetry Adapted Analysis of Screw Dislocation: Electronic Structure and Carrier Recombination Mechanisms in GaN
Yuncheng Xie, Haozhe Shi, Menglin Huang +3
As fundamental one-dimensional defects, screw dislocations profoundly reshape the energy landscape and carrier dynamics of crystalline materials. By restoring the exact algebra of…