Efficient and accurate evaluation of potential energy matrix elements for quantum dynamics using Gaussian process regression
Author:
Affiliation:
1. Department of Chemistry and Centre for Scientific Computing, University of Warwick, Coventry CV4 7AL, United Kingdom
2. School of Chemistry, University of Bristol, Bristol BS8 1TS, United Kingdom
Funder
Royal Society
Publisher
AIP Publishing
Subject
Physical and Theoretical Chemistry,General Physics and Astronomy
Link
http://aip.scitation.org/doi/pdf/10.1063/1.4964902
Reference87 articles.
1. Multidimensional Quantum Dynamics
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3. Approaches to the approximate treatment of complex molecular systems by the multiconfiguration time-dependent Hartree method
4. Multimode quantum dynamics using Gaussian wavepackets: The Gaussian-based multiconfiguration time-dependent Hartree (G-MCTDH) method applied to the absorption spectrum of pyrazine
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