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 (e.g. direct methane-to-methanol conversion, oxygen reduction reaction on 2D carbonaceous compounds, etc.); electronic and ionic conductivities in solid state materials and polymers; materials for hydrogen and direct-hydrazine fuel cells; materials for drug delivery; materials for gas sensors; and materials for energy conversion and storage (e.g. photovoltaic, Li/Na-ion batteries). Beyond materials-related research, our group also interested in the theoretical study related to quantum technologies (e.g. quantum computing, quantum thermodynamics and quantum measurement).

Facilities

FUJITSU High-Performance Computers

Cluster Computers