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| Autori principali: | , , , , , , , |
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| Natura: | Preprint |
| Pubblicazione: |
2026
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| Soggetti: | |
| Accesso online: | https://arxiv.org/abs/2603.29257 |
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| _version_ | 1866912990594334720 |
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| author | Zhou, Zehao Wu, Xiaojie Li, Yanheng Wei, Xinran Fan, Cheng Ju, Fusong Sun, Qiming Gao, Yi Qin |
| author_facet | Zhou, Zehao Wu, Xiaojie Li, Yanheng Wei, Xinran Fan, Cheng Ju, Fusong Sun, Qiming Gao, Yi Qin |
| contents | 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 the EXTEST42 benchmark set, 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 $ω$B97XD/def2-SVP complete on a single A100 GPU with wall times ranging from minutes to hours. These results position GPU-TDDFT-risp as a practical route toward excited-state calculations for large organic and biomolecular systems with thousands of atoms. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2603_29257 |
| institution | arXiv |
| publishDate | 2026 |
| record_format | arxiv |
| spellingShingle | GPU Accelerated Minimal Auxiliary Basis Approach TDDFT for Large Organic Molecules Zhou, Zehao Wu, Xiaojie Li, Yanheng Wei, Xinran Fan, Cheng Ju, Fusong Sun, Qiming Gao, Yi Qin Chemical Physics 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 the EXTEST42 benchmark set, 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 $ω$B97XD/def2-SVP complete on a single A100 GPU with wall times ranging from minutes to hours. These results position GPU-TDDFT-risp as a practical route toward excited-state calculations for large organic and biomolecular systems with thousands of atoms. |
| title | GPU Accelerated Minimal Auxiliary Basis Approach TDDFT for Large Organic Molecules |
| topic | Chemical Physics |
| url | https://arxiv.org/abs/2603.29257 |