5 citations · 8 across the 8 of their papers we have counts for
10 papers
Asymptotic Pseudospectra in Dissipative Floquet Quantum Systems: Geometric Structures and Observable Dynamics
Yuncheng Xie, Haozhe Shi, Zhuocheng Ma +2
In periodically driven open quantum systems, nonnormality renders the Floquet spectrum insufficient as the system approaches the thermodynamic limit, so that pseudospectra are need…
Linear-Scaling Quantum Transport from Machine-Learning Density Functional Theory Hamiltonians
Bang Liu, Yang Zhong, Zhi-Xin Guo +2
Quantum transport simulations that combine density functional theory (DFT) with the nonequilibrium Green's function formalism (DFT-NEGF) are important to modern technology, yet the…
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…
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…
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…
Advancing Nonadiabatic Molecular Dynamics Simulations for Solids: Achieving Supreme Accuracy and Efficiency with Machine Learning
Changwei Zhang, Yang Zhong, Zhi-Guo Tao +7
Non-adiabatic molecular dynamics (NAMD) simulations have become an indispensable tool for investigating excited-state dynamics in solids. In this work, we propose a general framewo…
Epitaxially Strained BiMnO3 Films: High-Temperature Robust Multiferroic Materials with Novel Magnetoelectric Coupling
X. Z. Lu, X. G. Gong, H. J. Xiang
Multiferroics with the coexistence of ferroelectric and ferromagnetic orders are ideal candidates for magnetoelectric applications. Unfortunately, only very few ferroelectric-ferro…