ANTIRES: Difference between revisions
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The flag {{TAG|ANTIRES}} determines whether the Tamm-Dancoff approximation | The flag {{TAG|ANTIRES}} determines whether the Tamm-Dancoff approximation | ||
is used or not. The allowed settings are: | is used or not. The allowed settings are: | ||
{| | |||
| {{TAG|ANTIRES}} = || 0 | |||
|- | |||
| {{TAG|ANTIRES}} = || 1 | |||
|- | |||
| {{TAG|ANTIRES}} = || 2 | |||
|} | |||
{{DEF|ANTIRES|0|default: Tamm-Dancoff approximation (TDA)|1 yields exact results at $\omega=0$ 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 $\omega=0$ at roughly the same cost as TDA|2 beyond Tamm-Dancoff, coupling between positive and negative frequencies}} | ||
Revision as of 19:47, 13 January 2017
ANTIRES = 0 | 1 | 2
The flag ANTIRES determines whether the Tamm-Dancoff approximation is used or not. The allowed settings are:
| ANTIRES = | 0 |
| ANTIRES = | 1 |
| ANTIRES = | 2 |
| Default: ANTIRES | = 0 | default: Tamm-Dancoff approximation (TDA) |
| = 2 beyond Tamm-Dancoff, coupling between positive and negative frequencies | {{{5}}} |
\begin{tabular}{ll} {\tt ANTIRES}=0 & default: Tamm-Dancoff approximation (TDA) \\ {\tt ANTIRES}=1 & yields exact results at $\omega=0$ at roughly the same cost as TDA \\ {\tt ANTIRES}=2 & beyond Tamm-Dancoff, coupling between positive and negative frequencies \end{tabular}
\noindent VASP uses the procedures outlines in Ref. \cite{Sander15} to include contributions beyond Tamm-Dancoff. Beyond TDA calculations increase the compute time and memory requirements by typically a factor 2.