Presentation Information

5:30 PM - 5:45 PM JST(8:30 AM - 8:45 AM UTC)

[19p-C601-15]Fast data generation for conductivity with vectorized Kubo formula

〇Yuta Yahagi^1,2, Toshihiro Kato¹ (1.NEC, 2.AIST)

Keywords:

First principles calculation,High-performance computing,High-throughput calculation

Data generation based on first principles calculation is a promising method for constructing physical properties datasets with acceptable costs. With generating conductivity data, Kubo formula is commonly used as a general formalism of linear-response tensors. However, this formula consumes relatively high computational cost, limiting the speed of data generation. In this work, we develop a vectorized algorism of Kubo formula to accelerate the evaluation of conductivity with the help of a vector processor. Consequently, benchmarking of our method shows significant reduction of computational times.

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