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Hessian Matrix Update Scheme for Transition State Search Based on Gaussian Process Regression
- Source :
- Journal of Chemical Theory and Computation; August 2020, Vol. 16 Issue: 8 p5083-5089, 7p
- Publication Year :
- 2020
-
Abstract
- We show how Gaussian process regression can be used to update Hessian matrices using gradient-based information in the course of an optimization procedure. This is done by building a Gaussian process with at least one initial Hessian and some further energies and gradients from electronic structure calculations and evaluating the desired second derivative of the resulting Gaussian process. To a certain extent, we can overcome the significant scaling problems that occur when training a Gaussian process with Hessian information. We demonstrate in benchmark runs using the partitioned rational function optimization (P-RFO) that this new update method can outperform classical Hessian update methods for small systems.
Details
- Language :
- English
- ISSN :
- 15499618 and 15499626
- Volume :
- 16
- Issue :
- 8
- Database :
- Supplemental Index
- Journal :
- Journal of Chemical Theory and Computation
- Publication Type :
- Periodical
- Accession number :
- ejs53668426
- Full Text :
- https://doi.org/10.1021/acs.jctc.0c00348