8 papers
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…
Physics-Informed Long-Range Coulomb Correction for Machine-learning Hamiltonians
Yang Zhong, Xiwen Li, Xingao Gong +1
Machine-learning electronic Hamiltonians achieve orders-of-magnitude speedups over density-functional theory, yet current models omit long-range Coulomb interactions that govern ph…
Efficient E(3)-equivariant framework for universal charge density prediction
Xiwen Li, Zaizhou Xin, Hongyu Yu +3
Electronic structure is ubiquitously obtained via density functional theory (DFT), where the charge density plays a central role. This work presents EdenGNN (Equivariant Density Gr…
Revealing Higher-Order Topological Bulk-boundary Correspondence in Bismuth Crystal with Spin-helical Hinge State Loop and Proximity Superconductivity
D. M. Zhao, Y. Zhong, T. Yuan +7
Topological materials are typically characterized by gapless boundary states originated from nontrivial bulk band topology, known as topological bulk-boundary correspondence. Recen…
ABACUS: An Electronic Structure Analysis Package for the AI Era
Weiqing Zhou, Daye Zheng, Qianrui Liu +55
ABACUS (Atomic-orbital Based Ab-initio Computation at USTC) is an open-source software for first-principles electronic structure calculations and molecular dynamics simulations. It…
Strain-induced gyrotropic effects in ferroelectric BaTiS3
Wei Luo, Asier Zabalo, Guodong Ren +5
Gyrotropic effects, including natural optical activity (NOA) and the nonlinear anomalous Hall effect (NAHE), are crucial for advancing optical and transport devices. We explore the…