Programs in Physics & Physical Chemistry
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Programs in Physics & Physical Chemistry |
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| Manuscript Title: BoltzTraP. A code for calculating band-structure dependent quantities. | ||
| Authors: Georg K. H. Madsen, David J. Singh | ||
| Program title: BoltzTrap | ||
| Catalogue identifier: ADXU_v1_0 Distribution format: tar.gz | ||
| Journal reference: Comput. Phys. Commun. 175(2006)67 | ||
| Programming language: Fortran90. | ||
| Computer: The program should work on any system with a F90 compiler. The code has been tested with the Intel Fortran compiler. | ||
| Operating system: Unix/Linux. | ||
| RAM: Up to 2 Gbytes for low symmetry, small unit cell structures | ||
| Keywords: Boltzmann theory. Conductivity. Hall effect. Thermopower. Fourier expansion. | ||
| PACS: 71.20.-b, 72.10.-d. | ||
| Classification: 7.9. | ||
External routines: The LaPack and Blas libraries are needed. | ||
Nature of problem: Analytic expansion of energy-bands. Calculation of semi-classic integrals | ||
Solution method: Smoothed Fourier expansion of bands | ||
Running time: Up to 3 hours for low symmetry, small unit cell structures |
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