Accelerating the discovery of materials to advance clean energy and zero-emission vehicles

“Our collaboration project is called Heat transport in semiconducting energy materials (HeatTra). We use high-performance computing to accelerate the discovery of materials for clean energy and zero-emission vehicles. We will focus on the controlled heat transport in complex and imperfect energy materials.”

The results from the modelling on LUMI will be useful for the colleagues, conducting experimental research.

“The modelling will help us to understand heat transport in materials such as high-entropy thermoelectric alloys that could be used for direct heat-to-electricity conversion. Experimental research groups working on thermoelectric materials can use the findings from our project to produce new novel thermoelectric materials for improving the energy efficiency of several different industries.”

New partnerships from Colorado

The collaboration is carried out with researchers from the group of Professor Eric Toberer of the Physics Department of the Colorado School of Mines.

“Prof. Toberer’s group seeks to discover and design new energy materials through collaborative, interdisciplinary research. Their investigations often require the union of solid-state chemistry, materials science, and condensed matter physics.”

The opportunity to create a new partnership came through the Finland-Colorado research collaboration call opened by CSC.

“Our collaboration has started in the framework of the HeatTra project. When CSC opened the Finland-Colorado collaborative call, we realized that this could be a great possibility to start a collaboration with the Toberer group, who are leading experts in the field of thermoelectric energy conversion materials. At Aalto, we had previous experience on high-performance computing and simulation of thermoelectric materials. Prof. Toberer was immediately interested to meet over Zoom to discuss potential collaboration. We formulated the theme for our collaboration together, wrote the proposal, and eventually received the funding.”

LUMI plays a key role in the project

The LUMI supercomputer and its computing capacity create opportunities for research on a much larger scale and over a longer period of time than before.

“The capabilities of LUMI play a key role in the HeatTra project. We will study heat transport in complex, disordered energy materials in much larger size scale and longer time scale than has been possible before.”

The project utilizes the LUMI infrastructure in a versatile way.

“We will combine Density Functional Theory calculations, deep learning -based interatomic potentials, and molecular dynamics simulations. This combination of methods requires versatile hardware with high performance both in CPU and GPU realms. We generate data on LUMI-CPU using conventional quantum chemical methods, train deep learning models on LUMI-GPU, and utilize the models in calculations that benefit from both GPU and CPU power. We will build know-how on state-of-the-art machine-learning based interatomic potentials and their utilization in energy materials research.”

The new workflows developed by the project will beneficial for future research.

“The high-performance workflows developed during the project can also be applied in many other materials research projects later.”

Fostering international research collaboration

In this blog series, we’ll delve into collaborative efforts of seven international research collaboration projects between Finland-Japan and Finland-Colorado that use LUMI supercomputer to address global challenges and top-level research topics in different fields.

Join us as we interview the project leads and hear how these collaborations came to life and how they utilise LUMI for cutting edge research in their field!

Pihla Kauranen & Maari Alanko & Elisa Halonen