Welcome to Computational Materials Design and Quantum Engineering (CMD-QE) Lab at ITB!

Our research group utilizes and develops multi-scale materials simulation techniques (e.g., first-principles density functional theory calculations, ab-initio and classical molecular dynamics, quantum mechanics/molecular mechanics (QM/MM) and kinetic Monte Carlo (kMC)) to study various physical and chemical properties of materials. We have broad interest in various topics related (but not limited) to: catalysts for various chemical reactions, electronic and ionic conductivities in solid state materials and polymers, materials for hydrogen and direct-hydrazine fuel cells, materials for drug delivery, and machine-learning assisted materials discovery. Beyond materials-related research, our group also interested in the study related to fundamentals of Quantum Theory and the development of quantum computing algorithm.

Facilities

FUJITSU High-Performance Computers

Cluster Computers