# The parameter describing calculations

## calculation.name

**keyword**: calculation.name

**possible values**: one from the following list, or a cell array with
each cell containing one from the following list.

‘SC’, ‘SCF’, ‘selfConsistentField’, ‘selfConsistent’;

‘TE’, ‘totalEnergy’, ‘energy’;

‘BS’, ‘bandStructure’;

‘PBS’, ‘phononBandStructure’;

‘mass’, ‘effectiveMass’;

‘carrier’, ‘carrierDensity’; ‘PO’, ‘potential’;

‘ED’, ‘electronDensity’;

‘TR’, ‘TM’, ‘transmission’; ‘TRC’, ‘TMC’, ‘channel’, ‘transchannel’, ‘transmission-channel’, ‘transmissionchannel’;

‘PTRC’, ‘PTMC’, ‘phonon-channel’, ‘phononchannel’, ‘phonon-transchannel’, ‘phonontranschannel’, ‘phonon-transmission-channel’, ‘phonontransmissionchannel’;

‘CO’, ‘COND’, ‘conductance’; ‘MAGC’, ‘MagnonC’, ‘Magnon-C’, ‘MagnonCurrent’, ‘MagnonAssistedCurrent’;

‘Seebeck’, ‘SeebeckCoefficient’;

‘thermoelectricCurrent’

‘IVC’, ‘IVCurve’;

**default value**: no default value, must be provided.

**description**: The above list of possible values are divided into
groups by ‘;’. Values in the same group are all
equivalent, i.e. they invoke the same calculation.

Note that when choosing more than one calculation, they must be arranged in a physically correct (meaningful) order.

The following are descriptions of each calculation.

‘SCF’ : generates Hamiltonian and density which are consistent with each other.

‘totalEnergy’: the total energy of the system as defined by the density-functional theroy. The total energy can also be decomposed into several terms, like kinetic energy, band structure energy, short range energy, and so on.

‘bandStructure’: the normal band structure calculation which gives the band energies as a function of a series of k-points. The k-points are normally along a line segment(s) in the k-space. The band states can also be decomposed to atomic orbitals and obatin the projected band structures.

‘phononBandStructure’: the normal phonon band structure calculation which gives the phonon band energies as a function of a series of k-points. The k-points are normally along a line segment(s) in the k-space. The band states can also be decomposed to x-, y-, z-components and obatin the projected band structures.

‘effectiveMass’: the effective mass calculation. Given a segment of a energy band, the minimum / maximum point along the segment will be located automatically, and the elctron / hole effective mass will then be calculated at the minimum / maximum point by a fitting procedure.

‘carrierDensity’: the carrier density calculation. Given a precision criterion and a set of coarse grids for the k-space integration, a set of finer grids will automatically generated recursively to match the precision.

‘phononFullBandStructure’: this calculation gives the phonon band energies at all k-points whin the Brillouin zone. The fermi surface can also be determined and visulized, with which electronic transmission properties of a lead can be studied.

‘potential’: this calculation is to obtain and also display or visualize a real-space potential function of Vdh, Vxc, Vna, or Veff, where Vdh is the delta_Hartree potential, Vxc is the exchange-correlation potential, Vna is the neutral atomic potential, and Veff = Vdh+Vxc.

‘electronDensity’: this calculation is to obtain and also display or visualize a real-space electron density of Rho, Rna, or Rho-Rna, where Rho is the total electron density that calculated self-consistently, Rna is a simple sum of the atomic electron density without self-consistent calculation.

‘transmission’: transmission coefficients calculation, which can be used to determine the conductance of the structure. ‘conductance’: the conductance. The current with the applied voltage is also calculated.

‘Seebeck’: The charge and spin Seebeck coefficients.

‘thermoelectricCurrent’: the thermoelectric current when a bias temperature is applied. ‘IVCurve’: this calculation gives the current as a function of applied voltages, and the intermediate data of conductance is also given.

‘nonRelativisticAtom’: the self-consistent-field calculation of a single atom, by solving ralativistic Dirac equation.

‘relativisticAtom’’: the self-consistent-field calculation of a single atom, by solving non-ralativistic Schroedinger equation.

**an example**:

```
calculation.name = {'scf', 'bs'}
```