Permutationally invariant fitting of intermolecular potential energy surfaces: A case study of the Ne-C2H2 system
Abstract
Here, the permutation invariant polynomial-neural network (PIP-NN) approach is extended to fit intermolecular potential energy surfaces (PESs). Specifically, three PESs were constructed for the Ne-C2H2 system. PES1 is a full nine-dimensional PIP-NN PES directly fitted to ~42 000 ab initio points calculated at the level of CCSD(T)-F12a/cc-pCVTZ-F12, while the other two consist of the six-dimensional PES for C2H2 [H. Han, A. Li, and H. Guo, J. Chem. Phys. 141, 244312 (2014)] and an intermolecular PES represented in either the PIP (PES2) or PIP-NN (PES3) form. The comparison of fitting errors and their distributions, one-dimensional cuts and two-dimensional contour plots of the PESs, as well as classical trajectory collisional energy transfer dynamics calculations shows that the three PESs are very similar. We conclude that full-dimensional PESs for non-covalent interacting molecular systems can be constructed efficiently and accurately by the PIP-NN approach for both the constituent molecules and intermolecular parts.
- Authors:
-
- Chongqing Univ., Chongqing (China)
- Univ. of New Mexico, Albuquerque, NM (United States)
- Publication Date:
- Research Org.:
- Univ. of New Mexico, Albuquerque, NM (United States)
- Sponsoring Org.:
- USDOE
- OSTI Identifier:
- 1468464
- Alternate Identifier(s):
- OSTI ID: 1227589
- Grant/Contract Number:
- FG02-05ER15694
- Resource Type:
- Journal Article: Accepted Manuscript
- Journal Name:
- Journal of Chemical Physics
- Additional Journal Information:
- Journal Volume: 143; Journal Issue: 21; Journal ID: ISSN 0021-9606
- Publisher:
- American Institute of Physics (AIP)
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 74 ATOMIC AND MOLECULAR PHYSICS
Citation Formats
Li, Jun, and Guo, Hua. Permutationally invariant fitting of intermolecular potential energy surfaces: A case study of the Ne-C2H2 system. United States: N. p., 2015.
Web. doi:10.1063/1.4936660.
Li, Jun, & Guo, Hua. Permutationally invariant fitting of intermolecular potential energy surfaces: A case study of the Ne-C2H2 system. United States. https://doi.org/10.1063/1.4936660
Li, Jun, and Guo, Hua. 2015.
"Permutationally invariant fitting of intermolecular potential energy surfaces: A case study of the Ne-C2H2 system". United States. https://doi.org/10.1063/1.4936660. https://www.osti.gov/servlets/purl/1468464.
@article{osti_1468464,
title = {Permutationally invariant fitting of intermolecular potential energy surfaces: A case study of the Ne-C2H2 system},
author = {Li, Jun and Guo, Hua},
abstractNote = {Here, the permutation invariant polynomial-neural network (PIP-NN) approach is extended to fit intermolecular potential energy surfaces (PESs). Specifically, three PESs were constructed for the Ne-C2H2 system. PES1 is a full nine-dimensional PIP-NN PES directly fitted to ~42 000 ab initio points calculated at the level of CCSD(T)-F12a/cc-pCVTZ-F12, while the other two consist of the six-dimensional PES for C2H2 [H. Han, A. Li, and H. Guo, J. Chem. Phys. 141, 244312 (2014)] and an intermolecular PES represented in either the PIP (PES2) or PIP-NN (PES3) form. The comparison of fitting errors and their distributions, one-dimensional cuts and two-dimensional contour plots of the PESs, as well as classical trajectory collisional energy transfer dynamics calculations shows that the three PESs are very similar. We conclude that full-dimensional PESs for non-covalent interacting molecular systems can be constructed efficiently and accurately by the PIP-NN approach for both the constituent molecules and intermolecular parts.},
doi = {10.1063/1.4936660},
url = {https://www.osti.gov/biblio/1468464},
journal = {Journal of Chemical Physics},
issn = {0021-9606},
number = 21,
volume = 143,
place = {United States},
year = {Wed Dec 02 00:00:00 EST 2015},
month = {Wed Dec 02 00:00:00 EST 2015}
}
Web of Science
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