Ab-initio Random Structure Searching (AIRSS) and machine learning: Applications in energy storage systems

Authors

Darwin Putungan ⋅ PH Institute of Mathematical Sciences and Physics, University of the Philippines Los Ba˜nos

Abstract

In this talk, I will present how the simple but elegant method Ab-initio Random Structure Searching (AIRSS) is used to make more accurate predictions of important energy storage metrics such as hydrogen storage capacity of solid-state hydrogen storage materials, and specific energy capacity and open circuit voltage for metal-ion batteries. I will also discuss the important limitations of the method, and how machine learning can significantly help in making the method more powerful and computationally less expensive for larger systems.

About the Speaker

Darwin Putungan, Institute of Mathematical Sciences and Physics, University of the Philippines Los Ba˜nos

Darwin Putungan obtained his PhD in Physics degree from the National Taiwan University in collaboration with the Institute of Physics and the Institute of Atomic and Molecular Sciences of Academia Sinica under the Taiwan International Graduate Program (TIGP) fellowship. He is currently a professor at the Physics Division, Institute of Mathematical Sciences and Physics (IMSP) and a Junior Associate of the Condensed Matter and Statistical Physics Group at The Abdus Salam International Center for Theoretical Physics in Trieste, Italy. He is a member of the Materials Computation Research Group under the Condensed Matter and Statistical Physics Cluster of the Physics Division. His research interests include computational research studies on 2D materials for energy conversion and storage, kinetic Monte Carlo simulations and recently, he became interested in utilizing machine learning in the study of materials structures for important applications.

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Issue

2021: Proceedings of the 39th Samahang Pisika ng Pilipinas Physics Conference

Article ID

SPP-2021-INV-3C-02

Section

Invited Presentations

Published

2021-10-03

How to Cite

[1]

D Putungan, Ab-initio Random Structure Searching (AIRSS) and machine learning: Applications in energy storage systems, Proceedings of the Samahang Pisika ng Pilipinas 39, SPP-2021-INV-3C-02 (2021). URL: https://proceedings.spp-online.org/article/view/SPP-2021-INV-3C-02.