Automatic purpose-driven basis set truncation for time-dependent Hartree–Fock and density-functional theory
Time-dependent calculations are widely employed in simulating spectra. Here, the authors present a basis set truncation scheme to analyse and accelerate TDDFT calculations with negligible change in the resulting electronic spectra.
| Main Authors: | , , |
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| Format: | Article |
| Language: | English |
| Published: |
Nature Portfolio
2023-01-01
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| Series: | Nature Communications |
| Online Access: | https://doi.org/10.1038/s41467-022-35694-4 |
| _version_ | 1797958567987249152 |
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| author | Ruocheng Han Johann Mattiat Sandra Luber |
| author_facet | Ruocheng Han Johann Mattiat Sandra Luber |
| author_sort | Ruocheng Han |
| collection | DOAJ |
| description | Time-dependent calculations are widely employed in simulating spectra. Here, the authors present a basis set truncation scheme to analyse and accelerate TDDFT calculations with negligible change in the resulting electronic spectra. |
| first_indexed | 2024-04-11T00:21:55Z |
| format | Article |
| id | doaj.art-7444d98421064befbdc4623e1ffdb486 |
| institution | Directory Open Access Journal |
| issn | 2041-1723 |
| language | English |
| last_indexed | 2024-04-11T00:21:55Z |
| publishDate | 2023-01-01 |
| publisher | Nature Portfolio |
| record_format | Article |
| series | Nature Communications |
| spelling | doaj.art-7444d98421064befbdc4623e1ffdb4862023-01-08T12:15:43ZengNature PortfolioNature Communications2041-17232023-01-0114111410.1038/s41467-022-35694-4Automatic purpose-driven basis set truncation for time-dependent Hartree–Fock and density-functional theoryRuocheng Han0Johann Mattiat1Sandra Luber2Department of Chemistry, University of ZurichDepartment of Chemistry, University of ZurichDepartment of Chemistry, University of ZurichTime-dependent calculations are widely employed in simulating spectra. Here, the authors present a basis set truncation scheme to analyse and accelerate TDDFT calculations with negligible change in the resulting electronic spectra.https://doi.org/10.1038/s41467-022-35694-4 |
| spellingShingle | Ruocheng Han Johann Mattiat Sandra Luber Automatic purpose-driven basis set truncation for time-dependent Hartree–Fock and density-functional theory Nature Communications |
| title | Automatic purpose-driven basis set truncation for time-dependent Hartree–Fock and density-functional theory |
| title_full | Automatic purpose-driven basis set truncation for time-dependent Hartree–Fock and density-functional theory |
| title_fullStr | Automatic purpose-driven basis set truncation for time-dependent Hartree–Fock and density-functional theory |
| title_full_unstemmed | Automatic purpose-driven basis set truncation for time-dependent Hartree–Fock and density-functional theory |
| title_short | Automatic purpose-driven basis set truncation for time-dependent Hartree–Fock and density-functional theory |
| title_sort | automatic purpose driven basis set truncation for time dependent hartree fock and density functional theory |
| url | https://doi.org/10.1038/s41467-022-35694-4 |
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