52 citations · 135 across the 21 of their papers we have counts for
6 papers · 1 filter
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…
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…
A Universal Spin-Orbit-Coupled Hamiltonian Model for Accelerated Quantum Material Discovery
Yang Zhong, Rui Wang, Xingao Gong +1
The accurate modeling of spin-orbit coupling (SOC) effects in diverse complex systems remains a significant challenge due to the high computational demands of density functional th…
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…
Linear Scaling Calculation of Atomic Forces and Energies with Machine Learning Local Density Matrix
Zaizhou Xin, Yang Zhong, Xingao Gong +1
Accurately calculating energies and atomic forces with linear-scaling methods is a crucial approach to accelerating and improving molecular dynamics simulations. In this paper, we…
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…