-
reactions, catalyst surfaces and interfaces, reaction mechanisms, activity and selectivity develop reproducible atomistic simulation and high-throughput workflows using Python, ASE and relevant DFT software
-
MLIPs and DFT workflows (e.g., VASP, atomate2). Experience running and scaling simulations on HPC. Broad knowledge of solid-state materials science. Ability to work independently within a large multi
-
functional theory (DFT) calculations of NMR parameters, powder X-ray diffraction, and other complementary analytical techniques. The postdoctoral researcher will be responsible for planning and conducting
-
Responsibilities Theory Quantum transport modeling using NEGF; first-principles materials and interface calculations using DFT (VASP, Quantum ESPRESSO, or equivalent). Atomistic spin dynamics
-
; previous experience as local contact at synchrotron XAS beamlines; knowledge of advance characterization techniques like XANES simulation and ab initio calculations (e.g. DFT). Good time management skills
-
semiconductors, including conjugated polymers. • Perform molecular dynamics simulations to investigate structural organization and molecular connectivity. • Carry out electronic-structure calculations
-
field. Strong computational chemistry background in atomistic simulations, electronic-structure theory, DFT, structure-property relationships, and interpretation of simulation results. Hands-on experience
-
well as with theoretical researchers specializing in atomistic simulation, density functional theory (DFT), and ab initio molecular dynamics (AIMD). The successful candidate will also engage with collaborators
-
Postdoctoral Research Associate- AI/ML Accelerated Theory Modeling & Simulation for Microelectronics
for model refinement. Perform multi-scale simulations (e.g. DFT / atomistic / phase-field simulations) to train AI/ML models. Conduct scientific research on ferroelectrics and/or 2D memristive materials
-
molecular systems. Method development, potentially in the realm of time-dependent current DFT, will likely also be required as we learn about physical phenomena underlying the CISS effect. Bhat group