English(EN) Orbital Transformers for Predicting Wavefunctions in Time-Dependent Density Functional Theory

轨道变换器学习分子波函数，加速TDDFT模拟

作者 PulseAugur 编辑部 · [1 个来源] · 2026-05-08 04:00

研究人员开发了OrbEvo，一个等变图变换器模型，用于预测时间相关密度泛函理论（TDDFT）中的分子波函数。这种新方法旨在加速外部激发下分子动力学的模拟，这对于预测光学吸收和电子动力学等性质至关重要。OrbEvo利用波函数池化或密度矩阵聚合来学习时间演化算符，并在源自QM9和MD17的数据集上显示出准确的结果。 AI

影响 OrbEvo有望显著加速量子化学模拟，从而能够更复杂、更准确地预测分子行为。

排序理由这是一篇详细介绍用于科学模拟的新模型的学术论文。[lever_c_demoted from research: ic=1 ai=1.0]

在 arXiv cs.LG 阅读 →

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报道来源 [1]

arXiv cs.LG TIER_1 English(EN) · Xuan Zhang, Haiyang Yu, Chengdong Wang, Jacob Helwig, Shuiwang Ji, Xiaofeng Qian · 2026-05-08 04:00

用于时变密度泛函理论中波函数预测的轨道变换器

arXiv:2603.03511v2 Announce Type: replace Abstract: We aim to learn wavefunctions simulated by time-dependent density functional theory (TDDFT), which can be efficiently represented as linear combination coefficients of atomic orbitals. In real-time TDDFT, the electronic wavefunc…

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用于时变密度泛函理论中波函数预测的轨道变换器

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