Computation Team (Python)
Computation
Application Deadline
6/27/2025
Design and build tools to support quantum chemistry simulations.
Requirements
- Experience with programming (Python preferred)
- Familiarity with scientific computing packages (numpy, scipy, pyscf, etc.)
- Some understanding of quantum mechanics or computational chemistry
Preferred Qualifications
- Experience with quantum chemistry software (ORCA, Gaussian, etc.)
- Experience with open source projects
- Familiarity with high-performance computing clusters
Position Overview
Join our Computation team to help develop Python-based infrastructure to automate quantum chemistry calculations. This role is ideal for students passionate about programming and scientific computing. Your work will improve collaboration across the computation subteam and help make our simulations accessible to more people.
Key Responsibilities
- Help build an in-house Python package to interface with ORCA
- Develop and maintain Python scripts to automate quantum chemistry workflows
- Build data processing and visualization tools for simulation results
- Help integrate simulation tools with HPC clusters or cloud-based environments
- Collaborate with chemistry-focused teammates to understand their computational needs and optimize tool design
What You’ll Learn
- Advanced quantum chemistry and computational methods
- High-performance computing and cluster usage
- Scientific programming and data analysis
- Molecular visualization and modeling software
- Research methodology and scientific communication