Abstract
In this article, we introduce a new approach based on the time-dependent density functional theory (TDDFT), where the real-time propagation of the Kohn-Sham wave functions of electrons are treated by integrating the time-evolution operator. We have combined this technique with conventional classical molecular dynamics simulation for ions in order to see very fast phenomena in condensed matters like as photo-induced chemical reactions and hot-carrier dynamics. We briefly introduce this technique and demonstrate some examples of ultra-fast phenomena in carbon nanotubes.
The author is indebted to Professor Osamu Sugino for his great contribution in developing the computer code “FPSEID” (éf-psái-dí:), which means First-Principles Simulation tool for Electron Ion Dynamics. The MPI version of the FPSEID has been developed with a help of Mr. Takeshi Kurimoto and CCRL MPI-team at NEC Europe (Bonn). The researches on carbon nanotubes were done in collaboration with Professors Angel Rubio and David Tomáanek. Most of the calculations were performed by using the Earth Simulator with a help by Noboru Jinbo.
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Miyamoto, Y. (2006). First-Principles Simulation on Femtosecond Dynamics in Condensed Matters Within TDDFT-MD Approach. In: Resch, M., Bönisch, T., Benkert, K., Bez, W., Furui, T., Seo, Y. (eds) High Performance Computing on Vector Systems. Springer, Berlin, Heidelberg. https://doi.org/10.1007/3-540-35074-8_5
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DOI: https://doi.org/10.1007/3-540-35074-8_5
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