KUBO_TRANSPORT

References: Kühne2020a

Finite-volume Kubo-Greenwood transport coefficients from the converged Quickstep Hamiltonian, overlap matrix, and atomic geometry. [Edit on GitHub]

Keywords

SECTION_PARAMETERS
DISSIPATION
ENERGY_RANGE
METHOD
NEUTRAL_GRID
NEUTRAL_MU
N_MU
TEMPERATURE

Keyword descriptions

SECTION_PARAMETERS: logical = F 

Lone keyword: T

Controls the activation of the Kubo transport calculation. [Edit on GitHub]

DISSIPATION: real = 3.00000000E+002 [K]

Usage: DISSIPATION 300.0

Dissipation/broadening parameter in the finite-temperature Kubo formula. [Edit on GitHub]

ENERGY_RANGE: real[2] = 0.00000000E+000 0.00000000E+000 [hartree]

Usage: ENERGY_RANGE -0.5 0.5

Absolute chemical-potential range. The default 0 0 uses the full eigenvalue range of the finite-volume Hamiltonian. [Edit on GitHub]

METHOD: string = DIAGONALIZATION 

Usage: METHOD DIAGONALIZATION

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: integer = 10000 

Usage: NEUTRAL_GRID 10000

Number of grid points used to locate the neutral chemical potential. [Edit on GitHub]

NEUTRAL_MU: real = [hartree]

Usage: NEUTRAL_MU 0.245467619658419

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: integer = 200 

Usage: N_MU 200

Number of chemical-potential grid points. [Edit on GitHub]

TEMPERATURE: real = 1.00000000E+000 [K]

Usage: TEMPERATURE 1.0

Electronic temperature used in the Fermi operator. [Edit on GitHub]