The DOI matches its Crossref record; 9 of the 9 references it cites were found in a registry or an index.
Permutationally Invariant Polynomial Basis for Molecular Energy Surface Fitting via Monomial Symmetrization
Abstract
We describe a procedure to develop a fitting basis for molecular potential energy surfaces (PESs) that is invariant with respect to permutation of like atoms. The method is based on a straightforward symmetrization of a primitive monomial basis and illustrated for several classes of molecules. A numerically efficient method to evaluate the resulting expression for the PES is also described. The fitting basis is used to obtain a new PES for H3O(+) based on roughly 62 000 ab initio energies.
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Cites
The Magma Algebra System I: The User Language
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Permutationally invariant potential energy surfaces in high dimensionality
Braams, B. J., & Bowman, J. M. (2009) · International Reviews in Physical Chemistry · doi:10.1080/01442350903234923 · Cited by 937
Self-citationAb initio potential energy and dipole moment surfaces for H5O2+
Huang, X., Braams, B. J., & Bowman, J. M. (2005) · The Journal of Chemical Physics · doi:10.1063/1.1834500 · Cited by 292
Self-citationC ONSTRUCTING M ULTIDIMENSIONAL M OLECULAR P OTENTIAL E NERGY S URFACES FROM A B I NITIO D ATA
Hollebeek, T., Ho, T.-S., & Rabitz, H. (1999) · Annual Review of Physical Chemistry · doi:10.1146/annurev.physchem.50.1.537 · Cited by 245
Wang, Y., Braams, B. J., Bowman, J. M., Carter, S., & Tew, D. P. (2008) · The Journal of Chemical Physics · doi:10.1063/1.2937732 · Cited by 178
Self-citationA Global ab Initio Potential Energy Surface for Formaldehyde
Zhang, X., Zou, S., Harding, L. B., & Bowman, J. M. (2004) · The Journal of Physical Chemistry A · doi:10.1021/jp048339l · Cited by 148
Self-citationCzakó, G., Shepler, B. C., Braams, B. J., & Bowman, J. M. (2009) · The Journal of Chemical Physics · doi:10.1063/1.3068528 · Cited by 137
Self-citationAn ab initio potential surface describing abstraction and exchange for H+CH4
Zhang, X., Braams, B. J., & Bowman, J. M. (2006) · The Journal of Chemical Physics · doi:10.1063/1.2162532 · Cited by 84
Self-citationQuasiclassical trajectory calculations of the HO2 + NO reaction on a global potential energy surface
Chen, C., Shepler, B. C., Braams, B. J., et al. (2009) · Physical Chemistry Chemical Physics · doi:10.1039/b823031e · Cited by 25
Cited by
Physics-Inspired Structural Representations for Molecules and Materials
Musil, F., Grisafi, A., Bartók, A. P., Ortner, C., Csányi, G., & Ceriotti, M. (2021) · Chemical Reviews · doi:10.1021/acs.chemrev.1c00021 · Cited by 523
Jiang, B., Li, J., & Guo, H. (2016) · International Reviews in Physical Chemistry · doi:10.1080/0144235x.2016.1200347 · Cited by 401
Communication: Fitting potential energy surfaces with fundamental invariant neural network
Shao, K., Chen, J., Zhao, Z., & Zhang, D. H. (2016) · The Journal of Chemical Physics · doi:10.1063/1.4961454 · Cited by 258
Atom-density representations for machine learning
Willatt, M. J., Musil, F., & Ceriotti, M. (2019) · The Journal of Chemical Physics · doi:10.1063/1.5090481 · Cited by 179
Nguyen, T. T., Székely, E., Imbalzano, G., Behler, J., Csányi, G., Ceriotti, M., Götz, A. W., & Paesani, F. (2018) · The Journal of Chemical Physics · doi:10.1063/1.5024577 · Cited by 171
Metadata
- Authors
- Xie, Z., & Bowman, J. M.
- Venue
- Journal of Chemical Theory and Computation
- Publisher
- American Chemical Society (ACS)
- Published
- 2009-11-23
- Volume
- 6
- Issue
- 1
- Pages
- 26-34
- ISSN
- 1549-9618 (ISSN-L)
- 1549-9626
- OpenAlex
- W2048195126
- Cited by
- 320
- References
- 9
- FWCI
- 1.49
- Type
- journal article
- Language
- en
- Open access
- closed
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- Xie, Z., & Bowman, J. M. (2010). Permutationally Invariant Polynomial Basis for Molecular Energy Surface Fitting via Monomial Symmetrization. Journal of Chemical Theory and Computation. https://doi.org/10.1021/ct9004917
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