Senior Scientist - Materials Science Software, Hyderabad (Heterogeneous Catalysis & Surface Modeling)
Core
Build advanced software tools and automated workflows for heterogeneous catalysis and surface chemistry modeling using density functional theory (DFT) and Python.
Role type
Senior IC materials science software developer
Builds
Automated surface slab generation, adsorption site mapping, and catalytic surface reaction kinetics tools
Domain
Materials Science / Computational Chemistry / Heterogeneous Catalysis
Deliverable
production ML models
Required skills
Python, Density Functional Theory (DFT), Periodic electronic structure calculations, Nudged Elastic Band (NEB) algorithms, Surface energetics analysis, Quantum ESPRESSO, VASP, CP2K, CASTEP
Preferred skills
Grand canonical DFT, Implicit solvation models, GUI development for periodic lattices, Microkinetic modelling
Technologies
Python, Quantum ESPRESSO, VASP, CP2K, CASTEP
Responsibilities
Develop robust software tools for automated surface slab generation and adsorption site mapping; Implement algorithms for periodic electronic structure calculations and NEB path generation; Maintain clean, documented code and participate in team code reviews
Seniority
Senior, hands-on IC