Innovative Approach: APE refines traditional Kinetic Monte Carlo (kMC) simulations by dynamically updating process lists, reducing bias and uncovering overlooked atomic movements. • Significant ...

Theorists utilize electronic structure calculations, molecular dynamics simulations, and kinetic Monte Carlo modeling to study and design oxides, metals, and alloys at various length and time scales.

The MMMD group uses a combination of electronic structure calculations, molecular dynamics simulations, and kinetic Monte Carlo modeling to study materials at various length and time scales. An ...

Methodology development for long time scale dynamics, including saddle point search algorithms for off-lattice models and density function theory (DFT) informed kinetic Monte Carlo methods for lattice ...