| Full text | |
| Author(s): |
Total Authors: 3
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| Affiliation: | [1] Univ Manchester, Manchester Inst Biotechnol, Manchester M1 7DN, Lancs - England
[2] Univ Manchester, Sch Chem, Manchester M13 9PL, Lancs - England
Total Affiliations: 2
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| Document type: | Journal article |
| Source: | Journal of Computational Chemistry; v. 40, n. 32 AUG 2019. |
| Web of Science Citations: | 0 |
| Abstract | |
Recently, the quantum topological energy partitioning method called interacting quantum atoms (IQA) has been extended to MPn (n = 2, 3, 4) wave functions. This enables the extraction of chemical insight related to dynamic electron correlation. The large computational expense of the IQA-MPn approach is compensated by the advantages that IQA offers compared to older nontopological energy decomposition schemes. This expense is problematic in the construction of a machine learning training set to create kriging models for topological atoms. However, the algorithm presented here markedly accelerates the calculation of atomically partitioned electron correlation energies. Then again, the algorithm cannot calculate pairwise interatomic energies because it applies analytical integrals over whole space (rather than over atomic volumes). However, these pairwise energies are not needed in the quantum topological force field FFLUX, which only uses the energy of an atom interacting with all remaining atoms of the system that it is part of. Thus, it is now feasible to generate accurate and sizeable training sets at MPn level of theory. (c) 2019 The Authors. Journal of Computational Chemistry published by Wiley Periodicals, Inc. (AU) | |
| FAPESP's process: | 14/21241-9 - The inclusion of polarization effects in the description of amino acids and peptides through the use of atomic multipoles obtained from electron densities |
| Grantee: | Arnaldo Fernandes da Silva Filho |
| Support Opportunities: | Scholarships in Brazil - Post-Doctoral |