Automatic purpose-driven basis set truncation for time-dependent Hartree–Fock and density-functional...
Automatic purpose-driven basis set truncation for time-dependent Hartree–Fock and density-functional theory
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London: Nature Publishing Group UK
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English
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London: Nature Publishing Group UK
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Real-time time-dependent density-functional theory (RT-TDDFT) and linear response time-dependent density-functional theory (LR-TDDFT) are two important approaches to simulate electronic spectra. However, the basis sets used in such calculations are usually the ones designed mainly for electronic ground state calculations. In this work, we propose a...
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Automatic purpose-driven basis set truncation for time-dependent Hartree–Fock and density-functional theory
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TN_cdi_doaj_primary_oai_doaj_org_article_7444d98421064befbdc4623e1ffdb486
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https://devfeature-collection.sl.nsw.gov.au/record/TN_cdi_doaj_primary_oai_doaj_org_article_7444d98421064befbdc4623e1ffdb486
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ISSN
2041-1723
E-ISSN
2041-1723
DOI
10.1038/s41467-022-35694-4
