ANTIRES: Difference between revisions
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*{{TAG|ANTIRES}}=2 beyond Tamm-Dancoff, coupling between positive and negative frequencies | *{{TAG|ANTIRES}}=2 beyond Tamm-Dancoff, coupling between positive and negative frequencies | ||
VASP uses the procedures outlined in Ref. <ref name=" | VASP uses the procedures outlined in Ref. <ref name="Sander"/> to include contributions | ||
beyond Tamm-Dancoff. Beyond TDA calculations increase the computational time and memory requirements by typically a factor of | beyond Tamm-Dancoff. Beyond TDA calculations increase the computational time and memory requirements by typically a factor of | ||
2. | 2. | ||
Revision as of 11:27, 14 January 2017
ANTIRES = 0 | 1 | 2
Default: ANTIRES = 0
Description: The flag ANTIRES determines whether the Tamm-Dancoff approximation is used or not.
- ANTIRES=0 Tamm-Dancoff approximation (TDA)
- ANTIRES=1 yields exact results at ω=1 at roughly the same cost as TDA
- ANTIRES=2 beyond Tamm-Dancoff, coupling between positive and negative frequencies
VASP uses the procedures outlined in Ref. [1] to include contributions beyond Tamm-Dancoff. Beyond TDA calculations increase the computational time and memory requirements by typically a factor of 2.