ANTIRES: Difference between revisions
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is used or not. The allowed settings are: | is used or not. The allowed settings are: | ||
{{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}} | ||
\begin{tabular}{ll} | \begin{tabular}{ll} | ||
Revision as of 20:20, 13 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 | 2 | |
| = beyond Tamm-Dancoff, coupling between positive and negative frequencies | {{{7}}} |
\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}
Γmean=1 \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.