Efficient Generation of Permutationally Invariant Potential Energy Surfaces for Large Molecules
Articolo
Data di Pubblicazione:
2020
Citazione:
Efficient Generation of Permutationally Invariant Potential Energy Surfaces for Large Molecules / R. Conte, C. Qu, P.L. Houston, J.M. Bowman. - In: JOURNAL OF CHEMICAL THEORY AND COMPUTATION. - ISSN 1549-9626. - 16:5(2020), pp. 3264-3272. [10.1021/acs.jctc.0c00001]
Abstract:
An efficient method is described for generating a fragmented, permutationally invariant polynomial basis to fit electronic energies and, if available, gradients for large molecules. The method presented rests on the fragmentation of a large molecule into any number of fragments while maintaining the permutational invariance and uniqueness of the polynomials. The new approach improves on a previous one reported by Qu and Bowman by avoiding repetition of polynomials in the fitting basis set and speeding up gradient evaluations while keeping the accuracy of the PES. The method is demonstrated for CH3-NH-CO-CH3 (N-methyl acetamide) and NH2-CH2-COOH (glycine).
Tipologia IRIS:
01 - Articolo su periodico
Keywords:
glycine; conformers; dynamics; body
Elenco autori:
R. Conte, C. Qu, P.L. Houston, J.M. Bowman
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