Abstract
For large-scale efficiently parallelized electronic structure calculation within the GW approximation, we modified the MPI-parallelized version of the GW space-time program. To reduce the communication time required for computation of the inverse of the complex dielectric matrix, which is one of the bottlenecks of the program, the ScaLapack library codes employed for the LU-decomposition matrix inversion was replaced with the Lapack counterpart implemented with the intranode task parallelization. As a result, the elapsed time for matrix inversion significantly reduced, along with improvement on the parallelization efficiency for the number of nodes or cores. In addition, the intranode task parallelization for inversion with OpenMP was found to show reasonable parallelization efficiency with respect to the number of threads inside a node. Overall, the improvement in computation time will allow us to investigate not only the electronic structure of bulk phases, but also those of surfaces and interfaces of organic molecular crystals.
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References
Hedin, L.: Phys. Rev. 139, A796 (1965)
Hybertsen, M.S., Louie, S.G.: Phys. Rev. B 34, 5390 (1986)
Neaton, J.B., Hybertsen, M.S., Louie, S.G.: Phys. Rev. Lett. 97, 216405 (2006)
Garcia-Lastra, J.M., Rostgaard, C., Rubio, A., Thygesen, K.S.: Phys. Rev. B 80, 245427 (2009)
Refaely-Abramson, S., Sharifzadeh, S., Govind, N., Autschbach, J., Neaton, J.B., Baer, R., Kronik, L.: Phys. Rev. Lett. 109, 226405 (2012)
Yanagisawa, S., Morikawa, Y., Schindlmayr, A.: Phys. Rev. B 88, 115438 (2013)
Li, J., D’Avino, G., Duchemin, I., Beljonne, D., Blase, X.: J. Phys. Chem. Lett. 7, 2814 (2016)
Li, J., D’Avino, G., Duchemin, I., Beljonne, D., Blase, X.: Phys. Rev. B 97, 035108 (2018)
Yamada, K., Yanagisawa, S., Koganezawa, T., Mase, K., Sato, N., Yoshida, H.: Phys. Rev. B 97, 245206 (2018)
Chen, Y., Tamblyn, I., Quek, S.Y.: J. Phys. Chem. C 121, 13125 (2017)
Tamblyn, I., Darancet, P., Quek, S.Y., Bonev, S.A., Neaton, J.B.: Phys. Rev. B, 84, 201402 (2011)
Quek, S.Y., Venkataraman, L., Choi, H.J., Louie, S.G., Hybertsen, M.S., Neaton, J.B.: Nano Lett. 7, 3477 (2007)
Egger, D.A., Liu, Z.-F., Neaton, J.B., Kronik, L.: Nano Lett. 15, 2448 (2015)
Aulbur, W.G., Jönsson, L., Wilkins, J.W.: In: Ehrenreich H., Spaepen F. (eds.) Quasiparticle Calculations in Solids. Solid State Physics, vol. 54, p. 1. Academic, Cambridge (2000)
Rieger, M.M., Steinbeck, L., White, I.D., Rojas, H.N., Godby, R.W.: Comput. Phys. Commun. 117, 211 (1999)
Steinbeck, L., Rubio, A., Reining, L., Torrent, M., White, I.D., Godby, R.W.: Comput. Phys. Commun. 125, 105 (2000)
Freysoldt, C., Eggert, P., Rinke, P., Schindlmayr, A., Godby, R.W., Scheffler, M.: Comput. Phys. Commun. 176, 1 (2007)
Yanagisawa, S., Morikawa, Y., Schindlmayr, A.: Jpn. J. Appl. Phys. 53, 05FY02 (2014)
Yanagisawa, S., Yamauchi, K., Inaoka, T., Oguchi, T., Hamada, I.: Phys. Rev. B 90, 245141 (2014)
Yanagisawa, S., Hatada, S., Morikawa, Y.: J. Chin. Chem. Soc. 63, 513 (2016)
Yanagisawa, S., Hamada, I.: J. Appl. Phys. 121, 045501 (2017)
Rangel, T., Berland, K., Sharifzadeh, S., Brown-Altvater, F., Lee, K., Hyldgaard, P., Kronik, L., Neaton, J.B.: Phys. Rev. B 93, 115206 (2016)
Acknowledgements
This work was supported by Grant-in-Aid for Scientific Research (Fund for the Promotion of Joint International Research (Fostering Joint International Research): No. 16KK0115) from the Japan Society for the Promotion of Science, and by “Joint Usage/Research Center for Interdisciplinary Large-scale Information Infrastructures” and “High Performance Computing Infrastructure” in Japan (Project ID: jh180069-NAH). We acknowledge the Cyberscience Center, Tohoku University, for the use of their facilities.
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Yanagisawa, S., Yamashita, T., Egawa, R. (2020). Enhancement of the GW Space-Time Program Code for Accurate Prediction of the Electronic Properties of Organic Electronics Materials. In: Resch, M., Kovalenko, Y., Bez, W., Focht, E., Kobayashi, H. (eds) Sustained Simulation Performance 2018 and 2019. Springer, Cham. https://doi.org/10.1007/978-3-030-39181-2_18
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DOI: https://doi.org/10.1007/978-3-030-39181-2_18
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