Publications by authors named "Mohammadreza Fakhraei"
J Chem Theory Comput
February 2024
Article Synopsis
- Relative entropy minimization is a method used to design potential energy functions for creating specific nanoparticle structures by adjusting parameters iteratively based on simulation results.
- This process involves significant computational effort since each parameter update requires a new simulation to evaluate the gradient of relative entropy.
- The study explores using surrogate modeling, specifically Chebyshev polynomial interpolation with Smolyak sparse grids, to make the gradient determination more efficient, enhancing the robustness and speed of the inverse design process for potential energy functions with fewer adjustable parameters.
