A reactive, scalable, and transferable model for molecular energies from a neural network approach based on local information
Author:
Affiliation:
1. Department of Chemistry, University of Basel, Klingelbergstrasse 80, CH-4056 Basel, Switzerland
Funder
Swiss National Science Foundation
Publisher
AIP Publishing
Subject
Physical and Theoretical Chemistry,General Physics and Astronomy
Link
http://aip.scitation.org/doi/pdf/10.1063/1.5017898
Reference116 articles.
1. Quantum mechanics of many-electron systems
2. R. G. Parr,Horizons of Quantum Chemistry(Springer, 1980), pp. 5–15.
3. Quantum Chemical Models (Nobel Lecture)
4. Smooth interpolation of large sets of scattered data
5. A dual‐level Shepard interpolation method for generating potential energy surfaces for dynamics calculations
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