ANTIRES: Difference between revisions
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{{TAGDEF|ANTIRES|0 {{!}} 1 {{!}} 2 | {{TAGDEF|ANTIRES|0 {{!}} 1 {{!}} 2|0}} | ||
The flag {{TAG|ANTIRES}} determines whether the Tamm-Dancoff approximation | The flag {{TAG|ANTIRES}} determines whether the Tamm-Dancoff approximation | ||
Revision as of 11:13, 14 January 2017
ANTIRES = 0 | 1 | 2
Default: ANTIRES = 0
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.