PhD in computational materials science, computational chemistry, condensed matter physics, machine learning, or related area, or comparable industry experience.
Experience in developing high-throughput DFT workflows and scaling them to tens of thousands of materials.
Proficiency in collaborative code development in Python on shared codebases.
Publication track record in relevant academic journals (npj computational materials, Nature Materials, PRB, PRL, etc.).
Ability to work in an interdisciplinary collaborative environment, through effective communication of technical concepts to non-experts from different technical backgrounds.
Preferred:
Practical experience with cloud platforms such as Azure, AWS, or Google Cloud.
Experience in designing and producing computational materials datasets.
Strong understanding of density functional theory and its application in simulating the electronic, magnetic, and optical properties of solid-state materials.
Strong understanding of sampling methods (e.g., molecular dynamics, Monte Carlo methods) and their application in simulating solid-state materials.
Responsibilities
Design and generate novel datasets for training deep learning models for materials design.
Develop and deploy scalable DFT workflows for large scale data generation.
Manage and enhance data infrastructure to support scalable and efficient data generation workflows.
Validate the accuracy and physical correctness of DFT simulation results.
Prepare technical papers, presentations, and open-source releases of research code.