Scientist II, Modeling & Simulation
EntegrisJob Title
Scientist II, Modeling & Simulation
Role Summary
Contribute to atomistic, molecular, and data modeling and simulation to support materials and semiconductor technology development. Work on computational projects using established methods and tools, generate modeling data and insights, and collaborate with R&D and cross-functional stakeholders.
Experience Level
Mid-level (Engineer II). Years of experience not specified.
Responsibilities
Execute and document modeling and simulation work to support materials and technology projects.
- Run established atomistic, molecular, and data modeling workflows (DFT, DFTB, MD, etc.).
- Translate technical problems and project requirements into modeling tasks in collaboration with stakeholders.
- Generate DFT training sets for Machine Learning Interatomic Potentials and support ML-driven MD modeling.
- Evaluate and apply AI/ML tools for materials development.
- Analyze, document, and communicate modeling results to project teams.
- Follow established models, parameters, codes, procedures, and documentation practices for consistency and reuse.
- Contribute to method improvements based on results and technical guidance.
- Collaborate with R&D staff, technologists, and other internal stakeholders on assigned projects.
Requirements
Core technical and collaboration skills required; degrees are summarized under Education Requirements below.
- Strong communication and collaboration skills; able to work with cross-functional teams.
- Basic understanding of semiconductor processes and/or materials.
- Working knowledge of atomistic, molecular, or data modeling and simulation using commercial or open-source software.
- Familiarity with LINUX environments and one or more tools such as LAMMPS, GROMACS, Quantum ESPRESSO, CP2K, VASP, xTB, or COSMO-RS/SAC.
- Working knowledge of Python or C/C++ for modeling, data analysis, or AI/ML (Python preferred).
- Ability to deliver accurate modeling results within project timelines and to apply established computational approaches with guidance.
- Willingness to learn new modeling, simulation, and AI/ML tools and apply techniques across different materials and processes.
- Nice-to-have: exposure to AI/ML tools (ChemProp, MLIP, FM4M, Transformers, message-passing, etc.) and experience with molecular design, retrosynthesis, data modeling, or material informatics.
Education Requirements
M.S. in Chemistry, Materials Science, Chemical Engineering, Physics, or a related field with focus on computational chemistry, molecular dynamics, materials modeling, or a related discipline. (This posting specifies an M.S.; no alternative degree-equivalent language was provided.)
About the Company
Company: Entegris
Headquarters: Billerica, MA, USA
Entegris is a global technology company that develops and supplies advanced materials, components, and systems for the semiconductor and other high-tech industries, specializing in contamination control, filtration, and materials handling solutions.
