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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_0Distribution 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/ |

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