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

Our research group utilizes and develops multi-scale materials simulation techniques such as first-principles density functional theory calculations, ab-initio and force-field-based 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, materials for hydrogen and direct-hydrazine fuel cells, materials for drug delivery and machine-learning assisted materials discovery.

Facilities

FUJITSU High-Performance Computers

Cluster Computers