5 papers
First-Principles Electronic Structure Calculation of Crystals in Laboratory Magnetic Fields
Sichao Wang, Chengye Lü, Xingao Gong +2
External magnetic fields can qualitatively reshape the electronic structure of crystals, underpinning quantum Hall physics, Landau-level spectra and field-induced topological phase…
First-Principles Electron-Magnon Coupling with Machine-Learning Hamiltonians: From Band Renormalization to Transport
Shixu Liu, Xingding Li, Haozhe Li +4
In analogy to electron-phonon coupling (EPC), electron-magnon coupling (EMC) is expected to shape electronic structure, transport, and possibly unconventional superconductivity in…
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…
General First-Principles Approach to Crystals in Finite Magnetic Fields
Chengye Lü, Yingwei Chen, Yuzhi Wang +5
We introduce a general first-principles methodology for computing electronic structure in a finite uniform magnetic field which allows for an arbitrary rational magnetic flux and n…
Intrinsic breakdown strength: theoretical derivation and first-principles calculations
Shixu Liu, Hongjun Xiang, Xin-Gao Gong +1
Intrinsic breakdown strength (F_bd), as the theoretical upper limit of electric field strength that a material can sustain, plays important roles in determining dielectric and safe…