Surrogate Hessian Method for Geometry Optimization - QMCPACK Workshop 2023

Explore the surrogate Hessian method for geometry optimization in this 38-minute conference talk presented by Jaron Krogel from Oak Ridge National Laboratory (ORNL) at the QMCPACK Workshop 2023. Gain insights into advanced computational techniques used in quantum chemistry and materials science. Learn about the application of this method to improve the efficiency and accuracy of molecular structure calculations. Discover how the surrogate Hessian approach can enhance geometry optimization processes in quantum Monte Carlo simulations. Delve into the theoretical foundations and practical implementations of this method within the QMCPACK framework. For more comprehensive information and related materials, visit the QMCPACK Workshop 2023 GitHub repository.