Surrogate Hessian accelerated structural optimization for stochastic electronic structure theories
Author:
Affiliation:
1. Materials Science and Technology Division, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831, USA
2. Computational Sciences and Engineering Division, Oak Ridge National Laboratory, Tennessee 37831, USA
Funder
U.S. Department of Energy
Publisher
AIP Publishing
Subject
Physical and Theoretical Chemistry,General Physics and Astronomy
Link
https://aip.scitation.org/doi/am-pdf/10.1063/5.0079046
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