SemiCircleContour(integral_lower_bound=None, circle_eccentricity=None, logarithmic_bunching=None, circle_points=None, fermi_line_points=None, fermi_function_poles=None)¶
An equilibrium contour using the semi-circle contour points and weights defined in [gBMOrdejon+02].
- integral_lower_bound (PhysicalQuantity of type energy) – The distance between the lowest Fermi-level and the lowest energy circle contour point. Default: An energy determined on the chosen pseudopotentials or 1.5 Hartree for the semi-empirical calculators.
- circle_eccentricity (float) – The eccentricity of the circle contour. This should be a float
between 0 and 1. 0 is a circle, 1 is a line.
- logarithmic_bunching (float) – Logarithmic bunching of the circle contour around the Fermi level.
This should be a float between 0 and 1. 0 means no bunching,
equidistant points, 1 means all bunched, centred on the Fermi
- circle_points (int > 2) – The number of points on the circle contour.
- fermi_line_points (int) – The number of points on the straight line from the Fermi energy
level up to infinity. This should be an integer in the range 1 to
- fermi_function_poles (int > 0) – The number of poles of the Fermi function to include. Determines
the imaginary shift of the straight line from the Fermi level to
Returns: The eccentricity of the circle contour. Return type: float
Returns: The number of circle points. Return type: int
Returns: The number of poles for the Fermi function. Return type: int
Returns: The number of points on the line from the Fermi energy level up to infinity. Return type: int
Returns: The distance between the lowest Fermi-level to the lowest energy circle contour point. Return type: PhysicalQuantity of type energy
Returns: The logarithmic bunching. Return type: float
One can use the SemiCircleContour by defining it as an equilibrium contour
equilibrium_contour = SemiCircleContour()
which constructs a SemiCircleContour with all defaults. Alternatively, more parameters that alter the accuracy of the approximation can be specified, e.g.
equilibrium_contour = SemiCircleContour( circle_eccentricity=0.1, logarithmic_bunching=0.2, circle_points=100, fermi_line_points=11, fermi_function_poles=10)
To use it in a calculation of the equilibrium density matrix,
contour_parameters = ContourParameters(equilibrium_contour=equilibrium_contour)
and saved on the calculator
device_calculator = DeviceLCAOCalculator(contour_parameters=contour_parameters)
The SemiCircleContour is a method to calculate the equilibrium density matrix \(D\) by performing an integration of the Greens Function \(G\).
in which \(f(E)\) is the Fermi-Dirac distribution and \(\mu\) the Fermi level.
This integral can be solved by using the residue theorem:
in which the sum on the right hand side runs over the poles of the integrant included in the contour.
The SemiCircleContour defines the contour in the upper-half of the imaginary plane and is comprised of a semicircle, a semi-infinite line segment and a finite number of Fermi poles.
The semicircle \(C\) starts from the lower bound \(E_B\)
circle_eccentricity defines the eccentricity of the semi circle,
logarithmic_bunching alters the distribution of the semicircle’s
contour points around the fermi level.
The end point of the semicircle is defined at a distance \(\gamma\) below the Fermi energy
\(\mu\) and \(\Delta\) above the real axis.
The line segment \(L\) runs from the semicircle’s end point to \(+\infty\).
The distance \(\Delta\) between the line segment and the real axis is determined
by the number of
fermi_poles_poles included in the contour.
The precision of the contour integration improves as
circle_points, the number of contour points on the semicircle,
fermi_line_points, the number of contour points on the line segment,
More information about this approach can be found in [gBMOrdejon+02]
|[gBMOrdejon+02]||(1, 2) M. Brandbyge, J.-L. Mozos, P. Ordejón, J. Taylor, and K. Stokbro. Density-functional method for nonequilibrium electron transport. Phys. Rev. B, 65:165401, Mar 2002. doi:10.1103/PhysRevB.65.165401.|