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Manuscript Title: General R-matrix approach for integrating the multiband k . p equation in layered semiconductor structures
Authors: A.E. Botha
Program title: multiband-kp
Catalogue identifier: AEKG_v1_0
Distribution format: tar.gz
Journal reference: Comput. Phys. Commun. 183(2012)197
Programming language: Fortran 90.
Computer: HP 128-node cluster (8 Intel 3.0 GHz Xeon processors per node).
Operating system: RedHat Enterprise Linux 5.1.
RAM: 11 MB
Keywords: Quantum transport, Multiband k . p model, Jost solution, Reflection matrix.
PACS: 72.25.Mk, 73.21.Fg, 73.63.Hs.
Classification: 7.3, 7.9.

External routines: LAPACK [1], ODE [2]

Nature of problem:
Calculating the electron transmission (or reflection) coefficient for single, double or multiple semiconductor quantum wells.

Solution method:
Makes use of a log-derivative reflection matrix approach which is based on obtaining the Jost solution to the multiband envelope function k . p equation.

Restrictions:
Accuracy depends on the limitations of the k . p model. In this implementation a "bare" 14-band model is used.

Unusual features:
By default Intel's math-kernel-library (MKL) [3] runs in serial mode. MKL also has built in parallel matrix algorithms which can be invoked without explicit parallelization in the source code. In this case all of the 8 CPUs in one node are used by the LAPACK subroutines.

Running time:
The given sample output, for the transmission coefficient at 750 different energies, required 376.51 CPU seconds (less than 7 minutes on a single CPU).

References:
[1] E. Anderson, et al., LAPACK Users' Guide, 3rd Edition, Society for Industrial and Applied Mathematics, Philadelphia, 1999.
[2] L. F. Shampine, M. K. Gordan, Computer Solution to Ordinary Differential Equations: The Initial Value Problem, W.H. Freeman and Company, San Francisco, 1975.
[3] http://software.intel.com/en-us/articles/intel-math-kernel-library- documentation/