Sparse-Stochastic Fragmented Exchange for Large-Scale Hybrid TDDFT Calculations
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arXiv
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| Main Authors: | , , , , |
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| Format: | Preprint |
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2024
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| _version_ | 1866916647418200064 |
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| author | Sereda, Mykola Allen, Tucker Bradbury, Nadine C. Ibrahim, Khaled Z. Neuhauser, Daniel |
| author_facet | Sereda, Mykola Allen, Tucker Bradbury, Nadine C. Ibrahim, Khaled Z. Neuhauser, Daniel |
| contents | We extend our recently developed sparse-stochastic fragmented exchange formalism for ground-state hybrid DFT (ngH-DFT) to calculate absorption spectra within linear-response time-dependent Generalized Kohn-Sham DFT (LR-GKS-TDDFT), for systems consisting of thousands of valence electrons within a grid-based/plane-wave representation. A mixed deterministic/fragmented-stochastic compression of the exchange kernel, here using long-range explicit exchange functionals, provides an efficient method for accurate optical spectra. Both real-time propagation as well frequency-resolved Casida-equation-type approaches for spectra are presented, and the method is applied to large molecular dyes. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2402_16217 |
| institution | arXiv |
| publishDate | 2024 |
| record_format | arxiv |
| spellingShingle | Sparse-Stochastic Fragmented Exchange for Large-Scale Hybrid TDDFT Calculations Sereda, Mykola Allen, Tucker Bradbury, Nadine C. Ibrahim, Khaled Z. Neuhauser, Daniel Chemical Physics We extend our recently developed sparse-stochastic fragmented exchange formalism for ground-state hybrid DFT (ngH-DFT) to calculate absorption spectra within linear-response time-dependent Generalized Kohn-Sham DFT (LR-GKS-TDDFT), for systems consisting of thousands of valence electrons within a grid-based/plane-wave representation. A mixed deterministic/fragmented-stochastic compression of the exchange kernel, here using long-range explicit exchange functionals, provides an efficient method for accurate optical spectra. Both real-time propagation as well frequency-resolved Casida-equation-type approaches for spectra are presented, and the method is applied to large molecular dyes. |
| title | Sparse-Stochastic Fragmented Exchange for Large-Scale Hybrid TDDFT Calculations |
| topic | Chemical Physics |
| url | https://arxiv.org/abs/2402.16217 |