AbInitio input documentation ============================ Initialize ab initio material. Used to initialize class :class:`qimpy.transport.material.ab_initio.AbInitio`. YAML template: -------------- .. parsed-literal:: :yamlparam:`qimpy.transport.material.ab_initio.AbInitio:file`: [:yamltype:`string`] :yamlcomment:`# Name of HDF5 file to load materials data from.` :yamlparam:`qimpy.transport.material.ab_initio.AbInitio:T`: [:yamltype:`float`] :yamlcomment:`# Temperature.` :yamlparam:`qimpy.transport.material.ab_initio.AbInitio:mu`: 0.0 :yamlcomment:`# Chemical potential in equilbrium.` :yamlparam:`qimpy.transport.material.ab_initio.AbInitio:rotation`: :yamlkey:`null` :yamlcomment:`# 3 x 3 rotation matrix from material to simulation frame.` :yamlparam:`qimpy.transport.material.ab_initio.AbInitio:orbital-zeeman`: :yamlkey:`null` :yamlcomment:`# Whether to include L matrix elements in Zeeman coupling.` :yamlparam:`qimpy.transport.material.ab_initio.AbInitio:observable-names`: n :yamlcomment:`# Control which observables will be output.` :yamlparam:`qimpy.transport.material.ab_initio.AbInitio:relaxation-time`: :yamlcomment:`# Relaxation-time approximation to scattering:` :yamlparam:`qimpy.transport.material.ab_initio.RelaxationTime:tau-e`: inf :yamlcomment:`# Conduction bands relaxation time.` :yamlparam:`qimpy.transport.material.ab_initio.RelaxationTime:tau-h`: inf :yamlcomment:`# Valance bands relaxation time.` :yamlparam:`qimpy.transport.material.ab_initio.RelaxationTime:tau-s-e`: inf :yamlcomment:`# Electron spin relaxation time.` :yamlparam:`qimpy.transport.material.ab_initio.RelaxationTime:tau-s-h`: inf :yamlcomment:`# Hole spin relaxation time.` :yamlparam:`qimpy.transport.material.ab_initio.RelaxationTime:tau-eh`: inf :yamlcomment:`# Relaxation time of conduction-valance off diagonal terms.` :yamlparam:`qimpy.transport.material.ab_initio.RelaxationTime:max-dmu`: 0.001 :yamlcomment:`# Maximum mu change in Newton-Rhapson method.` :yamlparam:`qimpy.transport.material.ab_initio.RelaxationTime:tau-recomb`: inf :yamlcomment:`# Recombination time.` :yamlparam:`qimpy.transport.material.ab_initio.RelaxationTime:nv`: 0 :yamlcomment:`# Number of valance bands.` :yamlparam:`qimpy.transport.material.ab_initio.RelaxationTime:eps`: 1e-12 :yamlcomment:`# Precision in the determination of mu_e and mu_h.` :yamlparam:`qimpy.transport.material.ab_initio.RelaxationTime:only-diagonal`: :yamlkey:`yes` :yamlcomment:`# Whether only diagonal terms change.` :yamlparam:`qimpy.transport.material.ab_initio.AbInitio:lindblad`: :yamlcomment:`# Ab-initio lindblad scattering:` :yamlparam:`qimpy.transport.material.ab_initio.Lindblad:scale-factor`: 1.0 :yamlcomment:`# Overall scale factor for scattering rate.` :yamlparam:`qimpy.transport.material.ab_initio.AbInitio:light`: :yamlcomment:`# Light-matter interaction (coherent / Lindblad):` :yamlparam:`qimpy.transport.material.ab_initio.Light:coherent`: :yamlkey:`yes` :yamlcomment:`# Switch between coherent and Lindbladian implementations.` :yamlparam:`qimpy.transport.material.ab_initio.Light:gauge`: velocity :yamlcomment:`# Switch between 'velocity' or 'length' gauge.` :yamlparam:`qimpy.transport.material.ab_initio.Light:A0`: :yamlkey:`null` :yamlcomment:`# Vector potential amplitude.` :yamlparam:`qimpy.transport.material.ab_initio.Light:E0`: :yamlkey:`null` :yamlcomment:`# Electric-field amplitude.` :yamlparam:`qimpy.transport.material.ab_initio.Light:omega`: 0.0 :yamlcomment:`# Angular frequency / photon energy of the light.` :yamlparam:`qimpy.transport.material.ab_initio.Light:t0`: 0.0 :yamlcomment:`# Center of Gaussian pulse, used only if sigma is non-zero.` :yamlparam:`qimpy.transport.material.ab_initio.Light:sigma`: 0.0 :yamlcomment:`# Time width of Gaussian pulse, if non-zero.` :yamlparam:`qimpy.transport.material.ab_initio.Light:smearing`: 0.001 :yamlcomment:`# Width of Gaussian function to represent delta function.` :yamlparam:`qimpy.transport.material.ab_initio.AbInitio:emField`: :yamlcomment:`# Electromagnetic fields:` :yamlparam:`qimpy.transport.material.ab_initio.EMField:grad-phi`: (0.0, 0.0, 0.0) :yamlcomment:`# Scalar potential.` :yamlparam:`qimpy.transport.material.ab_initio.AbInitio:pulseB`: :yamlcomment:`# Magnetic field pulses:` :yamlparam:`qimpy.transport.material.ab_initio.PulseB:B0`: (0.0, 0.0, 0.0) :yamlcomment:`# Magnetic field amplitude vector.` :yamlparam:`qimpy.transport.material.ab_initio.PulseB:g`: 0.0 :yamlcomment:`# Gyromagnetic ratio magnitude to calculate mean Larmor frequency.` :yamlparam:`qimpy.transport.material.ab_initio.PulseB:g-flip`: 0.0 :yamlcomment:`# Gyromagnetic ratio magnitude to calculate flip time.` :yamlparam:`qimpy.transport.material.ab_initio.PulseB:t-starts`: (0.0,) :yamlcomment:`# Start times of oscillating magnetic field pulse.` :yamlparam:`qimpy.transport.material.ab_initio.PulseB:angles`: (3.141592653589793,) :yamlcomment:`# Corresponding target spin rotation angles (in radians).` Component classes: ------------------ .. toctree:: :maxdepth: 1 RelaxationTime Lindblad Light EMField PulseB Parameters: ----------- file ++++ *Type:* :yamltype:`string` Name of HDF5 file to load materials data from. T + *Type:* :yamltype:`float` Temperature. mu ++ *Type:* :yamltype:`float`, *Default:* 0.0 Chemical potential in equilbrium. rotation ++++++++ *Type:* or or :yamltype:`float` or :yamltype:`list` of :yamltype:`float`, or :yamltype:`null`, *Default:* :yamlkey:`null` 3 x 3 rotation matrix from material to simulation frame. If unspecified (default), no rotation is performed. orbital-zeeman ++++++++++++++ *Type:* :yamltype:`bool` or :yamltype:`null`, *Default:* :yamlkey:`null` Whether to include L matrix elements in Zeeman coupling. The default :yamlkey:`null` amounts to using L if available in the data. observable-names ++++++++++++++++ *Type:* :yamltype:`string` or :yamltype:`list` of :yamltype:`string`, *Default:* n Control which observables will be output. Specify either as a list of names, or a comma-separated string. Supported variables: * n: number density * jx, jy: number flux components * Sx, Sy, Sz: spin density components * jx_Sx, jx_Sy, ...: spin flux, where jx_Sy = Sy flux along x direction By default, only n (number density) is output. relaxation-time +++++++++++++++ *Type:* :doc:`RelaxationTime `, *Default:* :yamlkey:`null` Relaxation-time approximation to scattering. Multiple scattering types specified will all contirbute independently. lindblad ++++++++ *Type:* :doc:`Lindblad `, *Default:* :yamlkey:`null` Ab-initio lindblad scattering. Multiple scattering types specified will all contirbute independently. light +++++ *Type:* :doc:`Light `, *Default:* :yamlkey:`null` Light-matter interaction (coherent / Lindblad). emField +++++++ *Type:* :doc:`EMField `, *Default:* :yamlkey:`null` Electromagnetic fields. pulseB ++++++ *Type:* :doc:`PulseB `, *Default:* :yamlkey:`null` Magnetic field pulses.