[16p-PB01-1~14] 12.2 Characterization and Materials Physics

[16p-PB01-4] Automatic first-principles calculation WEB system for electrical properties of single-molecule junctions using the HPCI infrastructure

〇Seiya Maeda¹, Tatsuhiko Ohto¹, Ryo Yamada¹, Hiroichi Tada¹ (1.Osaka Univ.)

Keywords:first-principles calculation, Single Molecule Electronics, High Performance Computing Infrastructure

The electrical properties of single-molecule junctions cross-linked between electrodes can be tested by the break junction method, and simulation by first-principles calculations is effective.
We have created a system that automatically performs this first-principles calculation via a web interface.
By entering the molecular structure and electrode to be measured on the web screen, the electrical properties can be obtained.
In the background, the system is running on the HPCI infrastructure to achieve high-speed processing.