activity
20242026
most citedTraceGrad: a Framework Learning Expressive SO(3)-equivariant Non-linear Representations for Electronic-Structure Hamiltonian Prediction

2 citations · 3 across the 6 of their papers we have counts for

collaborators
Showing cond-mat.mtrl-sciShow all

2 papers · 1 filter

cond-mat.mtrl-sci2026

NextCrystal: a Symmetry-Driven Generative Framework for Crystal Structure Prediction

Jinming Mu, Lixin He, Xudong Zhu +1

Crystal structure prediction (CSP), which aims to predict the 3D atomic arrangement of a crystal from its composition, is central to materials discovery and mechanistic understandi…

cond-mat.mtrl-sci2024

GPU Acceleration of Numerical Atomic Orbitals-Based Density Functional Theory Algorithms within the ABACUS package

Haochong Zhang, Zichao Deng, Yu Liu +4

With the fast developments of high-performance computing, first-principles methods based on quantum mechanics play a significant role in materials research, serving as fundamental…