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 |
| Language: | English |
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American Chemical Society
2016
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| Online Access: | http://eprints.nottingham.ac.uk/37901/ http://eprints.nottingham.ac.uk/37901/ http://eprints.nottingham.ac.uk/37901/ http://eprints.nottingham.ac.uk/37901/8/acs%252Ejctc%252E6b00656.pdf |