Scientist II, Modeling and Simulation

The Role: 

As semiconductor technologies advance, the roles of new materials are becoming crucial in technology development. We intend to establish atomistic/molecular/data modeling and simulation capabilities to help us: 

• Understand the chemical reactions and material properties under nano scale, which is becoming increasingly challenging and expensive to achieve with conventional approaches. 

• Design, evaluate, screen and synthesize new materials or chemical formulations applied in diversified semiconductor processes expeditiously to shorten the overall new product/new technology development cycle time. 

• Extract new insights and strengthen domain knowledge. 

In this role you will: 

• Define problems and translate them into practical modeling and simulation projects collaborating with different RD staff, technologists, FAE etc. within Entegris or external customers/users. 

• Establish/Develop atomistic modeling and simulation solutions (DFT, DFTB, Molecular Dynamics etc.) or data modeling solutions efficiently combining different tools to help project stakeholders gain new insights and accelerate new product or new technology development processes. 

• Generate DFT training sets to fine-tune the Machine Learning Interatomic Potential (MLIP) for Molecular Dynamics modeling & simulation. 

• Support the evaluation and introduction of new AI-based tools for material development. 

• Internalize and standardize derivative IPs (backgrounds & scenarios, models, parameters, codes, procedures, formula, calculations, etc.) of every project systematically to facilitate the re-use of such outcomes in other similar systems efficiently when necessary. 

Traits we believe make a strong candidate: 

• Good communication skills in both Mandarin and English 

• A team player able to work with different stakeholders in diversified task forces. 

• Basic understanding of semiconductor processes. 

• M.S. / Ph.D. in Chemistry, Materials Science, Chemical Engineering, Physics, or a related field of study specializing in computational chemistry and/or molecular dynamics (MD, MLIP, DFT, DFTB etc.).  

• Proficiency in establishing atomistic/molecular/data models and simulations with commercial software or open-source software effectively and efficiently. 

• Familiarity with LINUX environments and at least one of the following modeling & simulation tools (LAMMPS, GROMACS, Quantum ESPRESSO, CP2K, VASP, xTB, COSMO-RS/SAC, etc.). 

• Knowledge of open-source AI tools for material development (ChemProp, MLIP, FM4M, AiZynthFinder etc.) as well as other state-of-the-art AI/ML algorithms/architectures (Transformer, Message-passing, Self-attention...). 

• Coding skills (Python or C/C++. Python preferred) to develop codes for AI/ML applications within various projects (MD modeling & simulation, data modeling, material informatics, etc.). 

• Knowledge/Experiences in molecular design, retrosynthesis, data modeling or material informatics is a plus. 

Your success will be measured by: 

• Ability to team with diversified stakeholders to probe their needs and define the problems. 

• Ability to design/develop modeling & simulation solutions for technical issues and convert them into practical modeling and simulation projects. 

• Determination to attack difficult problems and deliver high quality modeling and simulation results in a timely manner. 

• Dedication to improving modeling and simulation results continually by polishing the models/calibrating the directions based on stakeholders’ feedback and needs. 

• Curiosity to explore and internalize new modeling and simulation approaches/technologies. 

• Creativity to apply modeling & simulation in different products/solutions/processes in the corporate. 

• A growth mindset to grow himself/herself and the team continually.