摘要：
We introduce a GPU-accelerated implementation of time-dependent density functional theory with the minimal auxiliary basis approach (TDDFT-risp) in GPU4PySCF, together with large system demonstrations carried out using the Tamm--Dancoff approximation (TDA-risp). The method combines GPU-accelerated three-center integral evaluation, tensor contractions, exchange-space truncation, omission of hydrogen atoms from the auxiliary basis, and a host memory assisted Davidson solver. On a benchmark test set of 42 molecules (13-99 atoms), a conservative 40 eV exchange cutoff yields excitation-energy errors relative to standard TDA of about 0.03--0.05 eV for low-lying states. For systems of 300 to 3000 atoms, we demonstrate that TDA-risp calculations of 15 low-lying excited states with ωB97XD/def2-SVP complete on a single A100 GPU with wall times ranging from minutes to hours. Relative to RIJCOSX TDDFT in ORCA (32 MPI processes), GPU TDA-risp yields wall-time speedups of roughly 140-340x on systems with 72-480 atoms, using ωB97X-D3BJ/def2-TZVP. These results position GPU-TDDFT-risp as a practical route toward excited-state calculations for large organic and biomolecular systems with thousands of atoms.

报告人简介：周泽浩博士2018年于苏州大学获得学士学位，2023年于美国凯斯西储大学获得博士学位（导师Shane M. Parker），2023-2025于昌平国家实验室从事博士后研究（合作导师高毅勤）。2025年加入北京中关村学院担任研究员、博士导师。他的研究方向涵盖含时密度泛函理论（TDDFT）激发态计算的收敛加速、大型矩阵特征值与线性方程组的高效收敛、TDDFT-ris高精度半经验方法的开发以及GPU加速、生物大分子体系光学性质的模拟、荧光分子探针设计，蛋白导致细胞膜破裂的分子动力学模拟、药物分子筛选与设计等课题，并参与开源量子化学程序PySCF及GPU4PySCF的代码开发。
Linkedin: https://www.linkedin.com/in/zehao-zhou-743238168/
Google Sholar: https://scholar.google.com/citations?user=hHi5vHgAAAAJ&hl=en

邀请人：任新国（82649603）