KUBO_TRANSPORT

References: Kühne2020a

Finite-volume Kubo-Greenwood transport coefficients from the converged Quickstep Hamiltonian, overlap matrix, and atomic geometry. For one- and two-dimensional cells, transport is projected onto the periodic subspace and normalized by the periodic length or area. [Edit on GitHub]

Keyword descriptions

SECTION_PARAMETERS

Type: logical
Default: F
Lone keyword: T

Description: Controls the activation of the Kubo transport calculation.

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DISSIPATION

Type: real
Default: 3.00000000E+002 [K]
Usage: DISSIPATION 300.0

Description: Dissipation/broadening parameter in the finite-temperature Kubo formula.

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ENERGY_RANGE

Type: real[2]
Default: 0.00000000E+000 0.00000000E+000 [hartree]
Usage: ENERGY_RANGE -0.5 0.5

Description: Absolute chemical-potential range. The default 0 0 uses the full eigenvalue range of the finite-volume Hamiltonian.

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METHOD

Type: string
Default: DIAGONALIZATION
Usage: METHOD DIAGONALIZATION

Description: Transport algorithm. DIAGONALIZATION evaluates the finite-volume Kubo-Greenwood expression from the explicit spectrum. TD and CHEBYSHEV are reserved for future diagonalization-free implementations.

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NEUTRAL_GRID

Type: integer
Default: 10000
Usage: NEUTRAL_GRID 10000

Description: Number of grid points used to locate the neutral chemical potential.

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NEUTRAL_MU

Type: real
Default: [hartree]
Usage: NEUTRAL_MU 0.245467619658419

Description: Optional fixed neutral chemical potential. If omitted, the neutral point is found from the eigenvalue spectrum and total electron count.

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N_MU

Type: integer
Default: 200
Usage: N_MU 200

Description: Number of chemical-potential grid points.

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TEMPERATURE

Type: real
Default: 1.00000000E+000 [K]
Usage: TEMPERATURE 1.0

Description: Electronic temperature used in the Fermi operator.

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