Research

CMAT@GIST is advancing the frontiers of materials science by working on (1) fundamental investigations of materials properties, (2) AI-powerd discovery and design of next-generation materials, and (3) pioneering applications of quantum computing to materials research.

1. Understanding materials

At CMAT@GIST, we are driven by the excitement of discovering and designing new materials with exceptional properties that can shape the future of science and technology. To make this possible, we seek to uncover the fundamental physics and chemistry that govern how materials work at the most basic level.

Our group relies heavily on the sophisticated computational approaches such as density functional theory (DFT) and molecular dynamics (MD), which allows us to see and predict materials behavior at the atomic scale. By combining these powerful simulations with close collaboration with experimental groups, we not only deepen our understanding of unexplored materials but also provide key insights that accelerate their real-world synthesis. 

2. AI-powerd accelerated materials discovery

Designing new materials with enhanced properties is an immense challenge due to the vast combinations of elements in the periodic table that create nearly infinite possibilities. To address this complexity, CMAT@GIST integrates state-of-the-art artificial intelligence (AI) algorithms to efficiently navigate this vast search space and accelerate the discovery of materials with desired functionalities.

This AI-driven strategy streamlines materials design while empowering researchers to develop next-generation materials with superior performance and real-world impact. By combining AI with quantum mechanical simulations and experimental insights, our group not only establishes a powerful research framework that bridges theory and practice, but also trains students to work at the forefront of data-driven materials discovery.

3. Quantum computing: Next revolution

Today, most existing computational algorithms rely on Boolean algebra, operating with binary values of 0 and 1. While powerful, such "classical" algorithms often fall short in addressing the complexity of large and intricate materials systems. In response, there is intensive global interest in developing quantum computers, which exploit the principles of quantum mechanics to tackle problems that are intractable for classical approaches.

Recognizing their potential as the next paradigm shift in computation, CMAT@GIST is actively exploring quantum computing methodologies to advance materials science and accelerate the discovery of novel materials. By pioneering quantum-enabled approaches, our group aims to prepare for a future where quantum computing becomes an indispensable tool for solving the most challenging problems in materials research.