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]
Keywords
Keyword descriptions
SECTION_PARAMETERS
Type: logical
Default: F
Lone keyword: T
Description: Controls the activation of the Kubo transport calculation. [Edit on GitHub]
DISSIPATION
Type: real
Default: 3.00000000E+002 [K]
Usage: DISSIPATION 300.0
Description: Dissipation/broadening parameter in the finite-temperature Kubo formula. [Edit on GitHub]
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. [Edit on GitHub]
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. [Edit on GitHub]
NEUTRAL_GRID
Type: integer
Default: 10000
Usage: NEUTRAL_GRID 10000
Description: Number of grid points used to locate the neutral chemical potential. [Edit on GitHub]
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. [Edit on GitHub]
N_MU
Type: integer
Default: 200
Usage: N_MU 200
Description: Number of chemical-potential grid points. [Edit on GitHub]
TEMPERATURE
Type: real
Default: 1.00000000E+000 [K]
Usage: TEMPERATURE 1.0
Description: Electronic temperature used in the Fermi operator. [Edit on GitHub]