3 papers
cond-mat.mtrl-sci2025
EAC-Net: Predicting real-space charge density via equivariant atomic contributions
Xuejian Qin, Taoyuze Lv, Zhicheng Zhong
Charge density is central to density functional theory (DFT), as it fully defines the ground-state properties of a material system. Obtaining it with high accuracy is a computation…
physics.chem-ph2023
DPA-2: a large atomic model as a multi-task learner
Duo Zhang, Xinzijian Liu, Xiangyu Zhang +40
The rapid advancements in artificial intelligence (AI) are catalyzing transformative changes in atomic modeling, simulation, and design. AI-driven potential energy models have demo…
cond-mat.mtrl-sci2023
Pressure-induced one-dimensional oxygen ion diffusion channel in lead-apatite
Ri He, Hongyu Wu, Xuejian Qin +2
Recently, Lee et al. claimed that the experimental observation of room-temperature ambient-pressure superconductivity in a Cu-doped lead-apatite (Pb10-xCux(PO4)6O). The study revea…