用扩散模型加速半导体器件仿真,物理约束下精度超99%。
PCGD: Physics-Guided Conditional Graph Diffusion for TCAD Device Simulation

- 基于图结构扩散模型,融合边界条件与器件结构上下文
- 场误差仅0.835%,比基线降低40%以上,残差降千倍
- 小样本适配新结构,参数量减少93%,适合芯片设计工程
半导体器件仿真受限于求解耦合漂移-扩散方程的高计算成本。现有机器学习替代方法或简化内部物理为宏观回归,或依赖单步映射,缺乏迭代优化能力。本文提出PCGD,一种在非结构化网格上运行的物理引导条件图扩散框架,用于预测电势与载流子密度场。其采用条件感知的MeshGraphNet去噪器,通过全局交叉注意力注入边界条件与器件结构信息。结合无指数准费米梯度匹配与噪声感知偏微分方程残差的混合目标函数,逐步在扩散轨迹中施加物理约束,有效规避刚性方程的数值不稳定性。在混合PN/MOS基准测试中,PCGD达到0.835%的平均相对场误差,显著优于单步回归(1.207%)与局部扩散(1.585%);同时,最大PDE残差降低近三个数量级。该模型还能通过LoRA适配未见的SOI拓扑,误差为0.815%,仅需5.30倍更少数据与14.34倍更少参数即可完成微调。最终,PCGD实现了生成式代理的高效性与传统TCAD的物理保真度平衡,支持可扩展的场级分析,助力稳健器件工程。
原文摘要 · Abstract (English)
Technology computer-aided design (TCAD) semiconductor device simulation is fundamentally constrained by the high computational cost of iteratively solving coupled drift-diffusion equations. Existing ML surrogates either reduce internal physics to macroscopic scalar regressions, or rely on single-step mappings that lack the iterative refinement required to resolve stiff, coupled fields. To address this, we introduce PCGD, a Physics-Guided Conditional Graph Diffusion framework operating natively on unstructured TCAD meshes to predict coupled electrostatic and carrier density fields. PCGD employs a Condition-Aware MeshGraphNet denoiser that explicitly injects boundary conditions and device structure context via global cross-attention. By augmenting data-driven denoising with a physics-guided hybrid objective that integrates exponent-free quasi-Fermi gradient matching with noise-aware PDE residuals, PCGD progressively enforce physical constraints in the iterative diffusion trajectory. This strategy successfully bypasses the numerical instabilities typical of stiff drift-diffusion equations. Evaluated on a challenging mixed PN/MOS benchmark, PCGD significantly outperforms deterministic one-step regression (1.207% error) and local diffusion (1.585% error) baselines by achieving a sub-percent mean relative field error of 0.835%, while concurrently reducing maximum PDE residual errors by nearly three orders of magnitude compared to pure diffusion. It also transfers robustly to unseen SOI topologies (0.815% error) via LoRA adaptation, using 5.30$\times$ less data and 14.34$\times$ fewer parameters than full fine-tuning. Ultimately, PCGD bridges the computational efficiency of generative surrogates with the rigorous physical fidelity of traditional TCAD, unlocking highly scalable, field-level analysis for robust device engineering.
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