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Learn geometry optimization and structure relaxation techniques using the STALK package and surrogate methods in this 47-minute lecture delivered by Juha Tiihonen as part of the Quantum Monte Carlo and QMCPACK Summer School 2025. Explore advanced computational approaches for optimizing atomic structures through quantum Monte Carlo methods, with practical applications using the STALK software package. Gain insights into surrogate-based optimization strategies that enhance efficiency in structural relaxation calculations. Access comprehensive presentation materials, example files, and the STALK package through the provided GitHub repositories to reinforce your understanding of these sophisticated computational techniques for atomic structure optimization.
