用约束扩散模型加速含点缺陷无机固体的结构松弛，大幅降低计算成本。
Constrained Diffusion for Accelerated Structure Relaxation of Inorganic Solids with Point Defects
- 引入基于对偶算法的约束扩散模型，精准模拟点缺陷影响。
- 在六种Bi2Te3缺陷构型中表现最优，生成结构符合物理规律。
- 适合需要高效模拟材料缺陷的计算材料学研究者使用。
点缺陷通过改变电子态和局部键合环境影响材料性能。然而，由于模拟体系大、能量景观复杂，高通量第一性原理模拟点缺陷成本高昂。为此，我们提出一种生成式框架，突破传统第一性原理模拟器的计算瓶颈。通过引入原-对偶算法，设计了一种感知约束的扩散模型，在六个Bi2Te3缺陷配置设置下，生成的结构具有物理合理性，性能优于现有约束扩散方法，达到该领域的最新水平。
原文摘要 · Abstract (English)
Point defects affect material properties by altering electronic states and modifying local bonding environments. However, high-throughput first-principles simulations of point defects are costly due to large simulation cells and complex energy landscapes. To this end, we propose a generative framework for simulating point defects, overcoming the limits of costly first-principles simulators. By leveraging a primal-dual algorithm, we introduce a constraint-aware diffusion model which outperforms existing constrained diffusion approaches in this domain. Across six defect configuration settings for Bi2Te3, the proposed approach provides state-of-the-art performance generating physically grounded structures.
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