The theory and modeling group at the Center for Nanoscale Materials, Argonne National Laboratory, has an immediate postdoctoral opening in the area of computational modeling of reactive interfaces at atomic length scales (primarily large-scale reactive molecular dynamics) with particular focus on oxide based memristors for use in novel neuromorphic computing devices. Specifically, the research involves investigating the dynamical evolution of metal/metal oxide interfaces, possible filament growth in the oxides, and structural/mechanical changes that occur in the oxide upon application of external fields. The research also includes development of accurate and highly efficient reactive classical force fields for the metal-oxide systems to enhance the predictive power of large-scale reactive molecular dynamics simulations. The postdoctoral researcher will have the opportunity for extensive collaborations with various experimental and computational groups at Argonne.

The applicants should have expertise in two or more of the following areas:

• Large-scale reactive molecular dynamics simulations
• Free energy calculations, Sampling methods, and chemical reaction dynamics
• Density functional theory (DFT), and electronic structure calculations
• Numerical methods and optimization (machine learning, data mining, genetic algorithms etc.)
• Big data analysis with emphasis on extracting information from multi-million atom RMD trajectories
• High-performance computing

The successful candidate will have practical experience in some of the following:

Large-scale reactive molecular dynamics, kinetic Monte-Carlo, transition state theory, high-throughput calculations, development of new reactive force fields, numerical optimization, and strong analytical skills. Good programming abilities and knowledge of high performance computing are also required. Experience with electronic structure calculations, machine-learning methods, and big data analytics will be an added advantage. Good communication skills are also required. The project involves strong ties with experimental groups; so a proven track record of collaborations with synthesis (Chemical Vapor Deposition, Molecular Beam Epitaxy) and characterization groups will be advantageous.

The successful candidate will be offered a competitive package, commensurate with qualifications and experience. Initial appointment will be for a period of one year and will be renewable for an additional year. A PhD in chemistry, computational materials science, chemical engineering, or a related field is required. Applicants must have received their Ph.D within the last 5 years. Review of applications will begin immediately and continue until the position is filled. Interested candidates should send their CV and names of references to either Dr. Badri Narayanan ([email protected]) or Dr. Subramanian Sankaranarayanan ([email protected]).