LSPECTRALGW

LSPECTRALGW = .FALSE. | .TRUE. 

Default: LSPECTRALGW

= .FALSE.

{{{3}}}

Description: LSPECTRALGW specifies to use the spectral method for calculating the self-energy.

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If LSPECTRALGW = .TRUE. is set, the imaginary part of the self-energy $\Sigma (\omega )=GW$ is calculated from the imaginary part of screened potential $W(\omega )$ by shifting the poles of $W$ by $\pm \epsilon$, where $\epsilon$ are the poles of the Green's function $G$. Generally, LSPECTRALGW affects the compute time very little. QP energies also hardly change when LSPECTRALGW is modified. However, LSPECTRALGW = .TRUE. is usually is slightly more robust, and should be selected for molecules and other systems with flat bands. One the other hand, LSPECTRALGW = .TRUE. seems to converge slightly slower, as the complex shift CSHIFT is decreased. Set this flag, if the QP energies show erratic behavior, for instance, if QP energies or Z-factors are not in the expected range of values.

Related Tags and Sections

LSPECTRAL

Example Calculations using this Tag

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