publication . Preprint . 2018

Numerical aspect of large-scale electronic state calculation for flexible device material

Hoshi, Takeo; Imachi, Hiroto; Kuwata, Akiyoshi; Kakuda, Kohsuke; Fujita, Takatoshi; Matsui, Hiroyuki;
Open Access English
  • Published: 06 Aug 2018
Abstract
Comment: 15 pages, 4 figures
Subjects
free text keywords: Physics - Computational Physics, Condensed Matter - Materials Science, Mathematics - Numerical Analysis
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41 references, page 1 of 3

1. ScaLAPACK: http://www.netlib.org/scalapack/

2. ELPA: http://elpa.mpcdf.mpg.de/

3. Marek, A., Blum, V., Johanni, R., Havu, V., Lang, B., Auckenthaler, T., Heinecke, A., Bungartz, H. J. and Lederer, H., 'The ELPA Library - Scalable Parallel Eigenvalue Solutions for Electronic Structure Theory and Computational Science', J. Phys. Condens. Matter 26 (2014) 213201.

4. EigenExa: http://www.r-ccs.riken.jp/labs/lpnctrt/en/projects/eigenexa/

5. Imamura, T., Hirota, Y., Fukaya, T., Yamada, S., and Machida, M. 'EigenExa: high performance dense eigensolver, present and future', 8th International Workshop on Parallel Matrix Algorithms and Applications (PMAA14), Lugano, Switzerland, 2014.

6. Blum, V., Gehrke, R., Hanke, F., Havu, P., Havu, V., Ren, X., Reuter, K. and Scheffler, M.: Ab initio molecular simulations with numeric atom-centered orbitals, Computer Physics Communications 180 (2009) 2175-2196; https://aimsclub.fhi-berlin.mpg.de/

7. Martin, R. M., 'Electronic Structure - Basic Theory and Practical Methods', Cambridge University Press (2004).

8. ELSES: http://www.elses.jp

9. Hoshi, T., Yamamoto, S., Fujiwara, T., Sogabe, T. and Zhang, S.-L.: An order-N electronic structure theory with generalized eigenvalue equations and its application to a ten-million-atom system, J. Phys. Condens. Matter 24 (2012) 165502. [OpenAIRE]

10. Mulliken, R. S. 'Electronic Population Analysis on LCAO-MO Molecular Wave Functions. I', J. Chem. Phys. 23, (1955) 1833-1840.

11. Bell, R. J., and Dean, P., 'Atomic vibrations in vitreous silica', Disc. Faraday Soc. 50, (1970) 55-61.

12. Bell, R. J., 'The dynamics of disordered lattices', Rep. Prog. Phys. 35 (1972) 1315.

13. Thouless, D. J., 'Electron in disordered systems and the theory of localization', Phys. Rep. 13 (1974) 93-142.

14. Wegner, F., 'Inverse Participation Ratio in 2 + ε Dimensions', Z. Physik B 36 (1980) 209-214.

15. Fujiwara, T., Mitsui, T., and Yamamoto, S., 'Scaling properties of wave functions and transport coefficients in quasicrystals', Phys. Rev. B 53 (1996) R2910-R2913. [OpenAIRE]

41 references, page 1 of 3
Related research
Abstract
Comment: 15 pages, 4 figures
Subjects
free text keywords: Physics - Computational Physics, Condensed Matter - Materials Science, Mathematics - Numerical Analysis
Related Organizations
Download from
41 references, page 1 of 3

1. ScaLAPACK: http://www.netlib.org/scalapack/

2. ELPA: http://elpa.mpcdf.mpg.de/

3. Marek, A., Blum, V., Johanni, R., Havu, V., Lang, B., Auckenthaler, T., Heinecke, A., Bungartz, H. J. and Lederer, H., 'The ELPA Library - Scalable Parallel Eigenvalue Solutions for Electronic Structure Theory and Computational Science', J. Phys. Condens. Matter 26 (2014) 213201.

4. EigenExa: http://www.r-ccs.riken.jp/labs/lpnctrt/en/projects/eigenexa/

5. Imamura, T., Hirota, Y., Fukaya, T., Yamada, S., and Machida, M. 'EigenExa: high performance dense eigensolver, present and future', 8th International Workshop on Parallel Matrix Algorithms and Applications (PMAA14), Lugano, Switzerland, 2014.

6. Blum, V., Gehrke, R., Hanke, F., Havu, P., Havu, V., Ren, X., Reuter, K. and Scheffler, M.: Ab initio molecular simulations with numeric atom-centered orbitals, Computer Physics Communications 180 (2009) 2175-2196; https://aimsclub.fhi-berlin.mpg.de/

7. Martin, R. M., 'Electronic Structure - Basic Theory and Practical Methods', Cambridge University Press (2004).

8. ELSES: http://www.elses.jp

9. Hoshi, T., Yamamoto, S., Fujiwara, T., Sogabe, T. and Zhang, S.-L.: An order-N electronic structure theory with generalized eigenvalue equations and its application to a ten-million-atom system, J. Phys. Condens. Matter 24 (2012) 165502. [OpenAIRE]

10. Mulliken, R. S. 'Electronic Population Analysis on LCAO-MO Molecular Wave Functions. I', J. Chem. Phys. 23, (1955) 1833-1840.

11. Bell, R. J., and Dean, P., 'Atomic vibrations in vitreous silica', Disc. Faraday Soc. 50, (1970) 55-61.

12. Bell, R. J., 'The dynamics of disordered lattices', Rep. Prog. Phys. 35 (1972) 1315.

13. Thouless, D. J., 'Electron in disordered systems and the theory of localization', Phys. Rep. 13 (1974) 93-142.

14. Wegner, F., 'Inverse Participation Ratio in 2 + ε Dimensions', Z. Physik B 36 (1980) 209-214.

15. Fujiwara, T., Mitsui, T., and Yamamoto, S., 'Scaling properties of wave functions and transport coefficients in quasicrystals', Phys. Rev. B 53 (1996) R2910-R2913. [OpenAIRE]

41 references, page 1 of 3
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