Surrogate Hessian Accelerated Structural Optimization for Stochastic Electronic Structure Theories
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资源简介：
The data in this repository comprise the original runs, including input and output data, for the diffusion Monte Carlo structural relaxation examples given in the publication for the benzene, coronene, and ovalene molecules. This repository also includes the original code implementation of the Surrogate Hessian Accelerated Structural Optimization Method that was used to relax these molecules.
创建时间：
2022-01-10
