Programs in Physics & Physical Chemistry
|[Licence| Download | New Version Template] aekg_v1_0.tar.gz(88 Kbytes)|
|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 , ODE 
Nature of problem:
Calculating the electron transmission (or reflection) coefficient for single, double or multiple semiconductor quantum wells.
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.
Accuracy depends on the limitations of the k . p model. In this implementation a "bare" 14-band model is used.
By default Intel's math-kernel-library (MKL)  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.
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).
|||E. Anderson, et al., LAPACK Users' Guide, 3rd Edition, Society for Industrial and Applied Mathematics, Philadelphia, 1999.|
|||L. F. Shampine, M. K. Gordan, Computer Solution to Ordinary Differential Equations: The Initial Value Problem, W.H. Freeman and Company, San Francisco, 1975.|
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