Unsupervised Machine Learning Neural Gas Algorithm for Accurate Evaluations of the Hessian Matrix in Molecular Dynamics
Author:
Affiliation:
1. Dipartimento di Chimica, Università degli Studi di Milano, via Golgi 19, 20133 Milano, Italy
Funder
European Commission
Ministero dell'Istruzione, dell'Universit???? e della Ricerca
Publisher
American Chemical Society (ACS)
Subject
Physical and Theoretical Chemistry,Computer Science Applications
Link
https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.1c00707
Reference115 articles.
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2. Ab initio classical trajectories on the Born–Oppenheimer surface: Updating methods for Hessian-based integrators
3. Using Hessian Updating To Increase the Efficiency of a Hessian Based Predictor-Corrector Reaction Path Following Method
4. Estimating the hessian for gradient-type geometry optimizations
5. Schlegel, H. B. Modern Electronic Structure Theory: Part I; World Scientific, 1995; pp 459–500.
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