Fast time-dependent density functional theory calculations of the x-ray absorption spectroscopy of large systems
The computational cost of calculations of K-edge X-ray absorption spectra using time-dependent density functional (TDDFT) within the Tamm−Dancoff approximation is significantly reduced through the introduction of a severe integral screening procedure that includes only integrals that involve the cor...
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| Format: | Article |
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American Chemical Society
2016
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| Online Access: | https://eprints.nottingham.ac.uk/37901/ |
| _version_ | 1848795556647796736 |
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| author | Besley, Nicholas A. |
| author_facet | Besley, Nicholas A. |
| author_sort | Besley, Nicholas A. |
| building | Nottingham Research Data Repository |
| collection | Online Access |
| description | The computational cost of calculations of K-edge X-ray absorption spectra using time-dependent density functional (TDDFT) within the Tamm−Dancoff approximation is significantly reduced through the introduction of a severe integral screening procedure that includes only integrals that involve the core s basis function of the absorbing atom(s) coupled with a reduced quality numerical quadrature for integrals associated with the exchange and correlation functionals. The memory required for the calculations is reduced through construction of the TDDFT matrix within the absorbing core orbitals excitation space and exploiting further truncation of the virtual orbital space. The resulting method, denoted fTDDFTs, leads to much faster calculations and makes the study of large systems tractable. The capability of the method is demonstrated through calculations of the X-ray absorption spectra at the carbon K-edge of chlorophyll a, C60 and C70. |
| first_indexed | 2025-11-14T19:33:58Z |
| format | Article |
| id | nottingham-37901 |
| institution | University of Nottingham Malaysia Campus |
| institution_category | Local University |
| last_indexed | 2025-11-14T19:33:58Z |
| publishDate | 2016 |
| publisher | American Chemical Society |
| recordtype | eprints |
| repository_type | Digital Repository |
| spelling | nottingham-379012020-05-04T18:17:27Z https://eprints.nottingham.ac.uk/37901/ Fast time-dependent density functional theory calculations of the x-ray absorption spectroscopy of large systems Besley, Nicholas A. The computational cost of calculations of K-edge X-ray absorption spectra using time-dependent density functional (TDDFT) within the Tamm−Dancoff approximation is significantly reduced through the introduction of a severe integral screening procedure that includes only integrals that involve the core s basis function of the absorbing atom(s) coupled with a reduced quality numerical quadrature for integrals associated with the exchange and correlation functionals. The memory required for the calculations is reduced through construction of the TDDFT matrix within the absorbing core orbitals excitation space and exploiting further truncation of the virtual orbital space. The resulting method, denoted fTDDFTs, leads to much faster calculations and makes the study of large systems tractable. The capability of the method is demonstrated through calculations of the X-ray absorption spectra at the carbon K-edge of chlorophyll a, C60 and C70. American Chemical Society 2016-10-11 Article PeerReviewed Besley, Nicholas A. (2016) Fast time-dependent density functional theory calculations of the x-ray absorption spectroscopy of large systems. Journal of Chemical Theory and Computation, 12 (10). pp. 5018-5025. ISSN 1549-9626 http://pubs.acs.org/doi/abs/10.1021/acs.jctc.6b00656 doi:10.1021/acs.jctc.6b00656 doi:10.1021/acs.jctc.6b00656 |
| spellingShingle | Besley, Nicholas A. Fast time-dependent density functional theory calculations of the x-ray absorption spectroscopy of large systems |
| title | Fast time-dependent density functional theory calculations of the x-ray absorption spectroscopy of large systems |
| title_full | Fast time-dependent density functional theory calculations of the x-ray absorption spectroscopy of large systems |
| title_fullStr | Fast time-dependent density functional theory calculations of the x-ray absorption spectroscopy of large systems |
| title_full_unstemmed | Fast time-dependent density functional theory calculations of the x-ray absorption spectroscopy of large systems |
| title_short | Fast time-dependent density functional theory calculations of the x-ray absorption spectroscopy of large systems |
| title_sort | fast time-dependent density functional theory calculations of the x-ray absorption spectroscopy of large systems |
| url | https://eprints.nottingham.ac.uk/37901/ https://eprints.nottingham.ac.uk/37901/ https://eprints.nottingham.ac.uk/37901/ |