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Difference between revisions of "ANTIRES"

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{{TAGDEF|ANTIRES|0 {{!}} 1 {{!}} 2}}
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{{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 11:12, 14 January 2017

{{TAGDEF|ANTIRES|0 | 1 | 2}|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.



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