Catalytic kinetics for renewables on novel structures • Kinetic Monte Carlo methods for complex kinetics •Hybrid DFT/KMC methods

•Mathematical framework for parallel algorithms in lat-tice kinetic Monte Carlo (kMC) simulations, that covers pre-existing methods. • Easy to implement on GPUs or multicore processors. •Numerical and statistical consistency rigorously justi-fied •Rigorous error analysis and convergence of parallel ap-proximation schemes.. • Load balancing and communication protocols • Efficient and reliable parallel (pseudo)-random number generators Mathematical tools and algorithms Modeling setup: •Continuous time Markov jump process on Λ ⊂ Zd •Chemical species/particle configuration: σ: ΛN → R • Lattice processes: adsorption, desorption, diffusion, chemical reactions •Multi-site updates σx,ω for most system