72 citations · 300 across the 34 of their papers we have counts for
11 papers · 1 filter
Screening phonon-mediated superconductors from static orbital Hamiltonians
Jian-Feng Zhang, Ze-Feng Gao, Xiao-Qi Han +6
The first-principles search for superconductors is severely limited by the high cost of electron-phonon coupling (EPC) calculations. Here we develop a low-cost, physically transpar…
Twist-induced magnetic topological phase transition in stacked altermagnetic CrO
Zi-Hao Ding, Ze-Feng Gao, Xiang-Hua Kong +2
Interlayer twisting offers a geometric route to controlling electronic states, but whether it can simultaneously reconstruct magnetic symmetry and band topology remains unclear. He…
Emergent d-wave altermagnetism in chlorine-adsorbed FeSe monolayer
Zi-Hao Ding, Ze-Feng Gao, Kai Liu +2
The recent emergence of altermagnetism has opened new frontiers in condensed matter physics, yet material platforms capable of hosting both intrinsic altermagnetic order and superc…
PhononScore: a phonon-aware scoring function for dynamical stability
Xiao-Qi Han, Ze-Feng Gao, Zhong-Yi Lu
In recent years, crystal generation models have enabled the design of massive numbers of candidate materials. However, the lack of dynamical stability among generated structures ha…
NQS-Agent: Health-Aware Agentic Hyperparameter Optimization for Neural-Network Quantum States
Jia-Qi Wang, Xiao-Qi Han, Ze-Feng Gao +2
Neural-network quantum states (NQS) provide expressive variational representations for strongly correlated quantum many-body systems, but their practical accuracy depends sensitive…
InvDesMobility: a reliability-gated first-principles feedback framework for closed-loop materials discovery
Wen-Kao Li, Ze-Feng Gao, Peng-Jie Guo +2
Inverse materials design starts from target functionality and searches for structures that can realize it. Its value in closed-loop discovery depends not only on prediction perform…
PhononBench-MP40: a spectrum-resolved benchmark dataset for phonon stability
Wen-Kao Li, Ze-Feng Gao, Zhong-Yi Lu
Imaginary phonon modes remain a practical bottleneck in computational materials screening because otherwise plausible structures can be locally dynamically unstable under a chosen…
LEAP: A closed-loop framework for perovskite precursor additive discovery
Xin-De Wang, Zhi-Rui Chen, Ze-Feng Gao +3
Efficient discovery of precursor additives is essential for improving the performance of perovskite solar cells, yet the large chemical space makes conventional trial-and-error scr…
Strategic Over-Parameterization for Generalizable Low-Rank Adaptation
Jing Gao, Zhong-Yi Lu, Pan Zhang +1
Adapting large language models (LLMs) to downstream tasks via full fine-tuning is increasingly impractical due to its computational and memory demands. Parameter-efficient fine-tun…
Ultrafast optical route to coupled ferroelectric and altermagnetic switching
Yuhao Gu, Yu-Hui Song, Peng-Jie Guo +5
Exploring novel magnetoelectric coupling mechanisms to achieve control of ferroelectric polarization and magnetism is highly significant for both fundamental science and electronic…
Bridging Crystal Structure and Material Properties via Bond-Centric Descriptors
Jian-Feng Zhang, Ze-Feng Gao, Xiao-Qi Han +7
Although chemical bonding is the fundamental mechanistic bridge connecting atomic structure to macroscopic material properties, current data-driven materials science largely treats…