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...
| Main Author: | |
|---|---|
| Format: | Article |
| Published: |
American Chemical Society
2016
|
| Online Access: | https://eprints.nottingham.ac.uk/37901/ |