ANTIRES: Difference between revisions
No edit summary |
No edit summary |
||
| Line 6: | Line 6: | ||
{{DEF|ANTIRES|0|default: Tamm-Dancoff approximation (TDA)|1|yields exact results at ω{{=}}1 at roughly the same cost as TDA|2|beyond Tamm-Dancoff, coupling between positive and negative frequencies}} | {{DEF|ANTIRES|0|default: Tamm-Dancoff approximation (TDA)|1|yields exact results at ω{{=}}1 at roughly the same cost as TDA|2|beyond Tamm-Dancoff, coupling between positive and negative frequencies}} | ||
VASP uses the procedures outlined in Ref. \cite{Sander15} to include contributions | VASP uses the procedures outlined in Ref. \cite{Sander15} to include contributions | ||
Revision as of 11:08, 14 January 2017
ANTIRES = 0 | 1 | 2
The flag ANTIRES determines whether the Tamm-Dancoff approximation is used or not. The allowed settings are:
| Default: ANTIRES | = 0 | default: Tamm-Dancoff approximation (TDA) |
| = 1 | yields exact results at ω=1 at roughly the same cost as TDA | |
| = 2 | beyond Tamm-Dancoff, coupling between positive and negative frequencies |
VASP uses the procedures outlined in Ref. \cite{Sander15} to include contributions
beyond Tamm-Dancoff. Beyond TDA calculations increase the computational time and memory requirements by typically a factor of
2.