The University of Aizu Associate Professor NISHIDATE Yohei and his research group have successfully accelerated quantum chemical calculations using artificial intelligence!

　Associate Professor NISHIDATE Yohei of the University of Aizu School of Computer Science and Engineering, Professor YUMURA Takashi of the Kyoto Institute of Technology Materials Innovation Lab, and Mr. FUKUURA Shuta , a third-year doctoral student at the Kyoto Institute of Technology Department of Materials Science and Engineering , have jointly succeeded in speeding up optimization of host-guest structures using quantum chemical calculations with artificial intelligence. This is the result of a joint research project conducted under the comprehensive agreement between the University of Aizu and Kyoto Institute of Technology.

　Today, quantum chemical calculations are used to screen materials and predict their physical properties, making said calculations an indispensable tool in the creation of new materials.For example, host-guest materials, which are constructed by incorporating various guest molecules into the space of a low-dimensional host material such as carbon nanotubes, have the potential for novel functions.Because there are so many potential combinations of low-dimensional host materials and guest molecules, a large number of novel functional materials may be constructed. However, the time and computational cost of trying to screen them all would be enormous, making quantum chemical calculations infeasible.In this study, our team successfully predicted the most stable host-guest structure using particle swarm optimization, which was then used to perform quantum chemical calculations to enable fast screening.This acceleration will greatly improve the efficiency of work to create new functional materials using host-guest materials, and will have a high social impact.

Their findings were published online in the international journal The Journal of Physical Chemistry A.

Name of Journal：
The Journal of Physical Chemistry A
Title of paper ： Performance of Particle Swarm Optimization in Predicting the Orientation of π-Conjugated Molecules inside Carbon Nanotubes Compared with Density Functional Theory Calculations
Author： Fukuura, Shuta; Nishidate, Yohei; Yumura, Takashi
DOI： 10.1021/acs.jpca.4c01685
abstract
URL：https://doi.org/10.1021/acs.jpca.4c01685

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