Large-scale ab initio simulation of light-matter interaction at the atomic scale in Fugaku

INTERNATIONAL JOURNAL OF HIGH PERFORMANCE COMPUTING APPLICATIONS(2022)

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摘要
In the field of optical science, it is becoming increasingly important to observe and manipulate matter at the atomic scale using ultrashort pulsed light. For the first time, we have performed the ab initio simulation solving the Maxwell equation for light electromagnetic fields, the time-dependent Kohn-Sham equation for electrons, and the Newton equation for ions in extended systems. In the simulation, the most time-consuming parts were stencil and nonlocal pseudopotential operations on the electron orbitals as well as fast Fourier transforms for the electron density. Code optimization was thoroughly performed on the Fujitsu A64FX processor to achieve the highest performance. A simulation of amorphous SiO2 thin film composed of more than 10,000 atoms was performed using 27,648 nodes of the Fugaku supercomputer. The simulation achieved excellent time-to-solution with the performance close to the maximum possible value in view of the memory bandwidth bound, as well as excellent weak scalability.
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关键词
Time-dependent density functional theory, real-time real-space method, ultrafast dynamics, laser science
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