Research Scientist, Molecular Simulation And Chemical Dynamics
- The Miller group in the Division of Chemistry and Chemical Engineering is developing chemical dynamics, electronic structure, and molecular simulation methods and software for application to diverse application areas, including batteries, homogenous catalysis, and reactions at surfaces.
- In particular, the Miller group is developing methods for the efficient and accurate description of electronic structure, including projection-based embedding, embedded mean-field theory, and molecular-orbital-based machine learning. These methods are being implemented in a general-purpose simulation software package and being applied to the chemical application areas of interest.
- In Prof. Miller’s group, the scientist will be expected to extend, refine, implement, and apply these and related methods. Daily activities will require expertise in electronic structure theory (mean-field, wavefunction, and semi-empirical theories for ground and excited states), electronic software development (working in Fortan, C++, and python), and chemical dynamics methods (including classical and quantum dynamics methods for electronically adiabatic and non-adiabatic processes).
- The successful candidate will reside at the Caltech site and will report directly to Prof. Miller. Since a wide variety of application areas and methodologies are under development, background knowledge in diverse areas of theoretical chemistry is important.
- Extend, refine, computationally implement, and apply molecular simulation methods, including projection-based embedding, embedded mean-field theory, molecular-orbital-based machine learning, and related methods
- Develop and maintain software related to these methods
- Work with the Miller group to develop and apply these theoretical methods to diverse chemical systems, including batteries, homogenous catalysis, and reactions at surfaces
- Communicate frequently with others via meetings, emails, and video calls
- Publish research results in peer-review journals, as appropriate
- Ph.D. degree in physics or chemistry
- Experience with diverse theoretical chemistry methods, including quantum embedding, QM/MM, and classical molecular dynamics
- Experience with electronic structure software and molecular simulation software development
- Proficiency in C++
- Two years’ experience in academic theoretical chemistry research
- Experience in publishing in the peer-reviewed scientific literature
- Excellent communication skills to work effectively with scientists, engineers, and technicians in a team-oriented environment
- Greater than three years’ experience in academic theoretical chemistry research
- Additional experience with molecular-orbital-based machine learning, path-integral molecular dynamics, and non-adiabatic chemical dynamics
- Development experience with both the Molpro and entos software packages