ZenoWrapper: Accessing Hydrodynamic and Electronic Properties through MDAnalysis

ZENO computes hydrodynamic and electronic properties using numerical path integration techniques based on Brownian motion Monte Carlo methods. These methods provide stochastic solutions to elliptic partial differential equations, which represent the desired material properties or serve as intermediates for their computation. The mathematical framework maps these problems onto the electrostatic capacitance problem, where the stochastic solution corresponds to the probability of a random walk from infinity hitting the material's surface. ZENO employs the Walk-on-Spheres algorithm to efficiently simulate Brownian motion, enabling larger jumps compared to traditional Brownian dynamics techniques, significantly reducing computational cost.