Doktorand inom materialvetenskap
Core
Develop multi-scale simulation methods to study ion and electronic charge carrier movement in organic functional materials for emerging energy technologies.
Role type
PhD researcher in computational materials science
Builds
Modeling framework combining atomistic simulations with charge transport models
Domain
Materials science / Computational physics / Energy technology
Deliverable
production ML models
Required skills
Scientific programming (C++, Fortran), Machine learning, Kinetic Monte Carlo simulations, Molecular dynamics simulations, High-performance computing, Analytical problem solving
Preferred skills
Cross-disciplinary research experience, Collaboration in international environments
Technologies
C++, Fortran, Machine Learning, Kinetic Monte Carlo, Molecular Dynamics
Responsibilities
Develop and implement delocalized kinetic Monte Carlo models for electronic charge transport; Couple charge transport simulations with molecular dynamics of ion movements; Implement models for high-performance computing systems; Investigate interplay between molecular structure, morphology, and transport across scales; Develop ML models to accelerate transition rate calculations; Collaborate with experimental and theoretical research groups.