Research
We use creativity and sophisticated computational methods for
fundamental understanding and innovative design of materials.
Currently, CMAT@GIST is working on (1) fundamental understanding of materials properties, (2) machine-learning-driven design of new materials and (3) application of quantum computing algorithms to materials science.
1. Understanding materials
One of the main goals in materials science is to develop novel materials with enhanced properties. To this end, it is of utmost importance to achieve fundamental understanding on physics and chemistry of materials. Quantum mechanical calculations, primarily density functional theory (DFT) calculations, hold a special status as an inevitable tool for both understanding materials properties at an atomistic level and providing important insights into materials design. CMAT@GIST heavily uses DFT approach to achieve fundamental comprehension of unexplored materials and deliver valuable guidance for their experimental synthesis.
Current projects
Design of high-performance renewable energy materials
Battery electrodes and catalysts
Mechanical properties of high entropy alloys
Semiconductor heterostructures
Interfacial electronic transport
Contact potential optimization
2. Machine Learning: accelerated materials discovery
Designing new materials with improved properties takes enormous time and effort. This is because there are nearly infinite possibilities to form materials by combining elements from the periodic table. CMAT@GIST employs the state-of-the-art machine learning (ML) algorithms to rapidly explore the immense search space and aims to identify targeted materials with desired properties. Such ML-aided strategy will greatly help researchers to develop new materials with enhanced performance.
Current projects
Accelerated screening and materials design with targeted properties
Renewable energy materials: next-generation batteries and catalysts
Novel metal-organic frameworks
Developing efficient machine learning algorithms for materials design
3. Quantum Computing: next revolution
Currently, all computational algorithms are based on Boolean algebra which uses 0 and 1. Often, such "classical" algorithms are not adequate in studying large and complex materials. Recently, there are active research efforts to develop quantum computers, which are working via "quantum" principles, to examine hard problems for classical computers. Since quantum computers are believed to be a game-changer in future, CMAT@GIST is working on applying quantum computing approaches to materials science.
Current projects
Electronic structure calculations using quantum computers
Quantum algorithms for electron transport
Properties of quantum entanglement