JDFTx  1.7.0


electron-scattering <key1> <value1> ...


Calculate electron-electron scattering rates (expensive!) and output contribution to imaginary part of electron self-energy (calculated effectively using full-frequency G0W0).

The following key-value pairs can appear in any order:

  • eta <eta>

    <eta> in Eh specifies frequency grid resolution (required)

  • Ecut <Ecut>

    <Ecut> in Eh specifies energy cut-off for dielectric matrices. (If zero, the wavefunction cutoff from elec-cutoff is used instead.)

  • fCut <fCut>

    <fCut> specifies threshold for considering states fully occupied or unoccupied in optimizing sums over states (default: 1e-6)

  • omegaMax <omegaMax>

    <omegaMax> in Eh is the maximum energy transfer to account for and hence the maximum frequency in dielectric function frequency grid. (if zero, autodetermine from available eigenvalues)

  • RPA yes|no

    If yes, use RPA response that ignores XC contribution. (default: no).

  • dumpEpsilon yes|no

    If yes, dump dielectric function in GG' basis. (default: no).

  • slabResponse yes|no

    Whether to output slab-normal-direction susceptibility instead. This needs slab geometry in coulomb-interaction, and will bypass the actual electron-electron scattering calculation and output.

  • EcutTransverse <EcutTransverse>

    <EcutTransverse> in Eh specifies energy cut-off for dielectric matrix in. directions trasverse to the slab normal; only valid when slabResponse = yes. (If zero, use the same value as Ecut above.)

  • computeRange <iqStart> <iqStop>

    If specified, only calculate momentum transfers in range [iqStart , iqStop] in the current run, in order to split the overall calculation into smaller jobs. Note that the indices are 1-based, and the range includes both end-points. To combine the final results, perform a final run without computeRange specified.


Requires:     coulomb-interaction

Forbids:     polarizability

Allow multiple:    no

Default:     (None)

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