Atomic Partitioning of the MPn (n=2, 3, 4) Dynamic Electron Correlation Energy by the Interacting Quantum Atoms Method: A Fast and Accurate Electrostatic Potential Integral Approach

Autor(es)

Vincent, Mark A. ^{[1, 2]} ; Silva, Arnaldo F. ^{[1, 2]} ; Popelier, Paul L. A. ^{[1, 2]}

Afiliação do(s) autor(es)

^[1] Univ Manchester, Manchester Inst Biotechnol, Manchester M1 7DN, Lancs - England

^[2] Univ Manchester, Sch Chem, Manchester M13 9PL, Lancs - England

• Tipo de documento: Artigo Científico
• Fonte: Journal of Computational Chemistry; v. 40, n. 32 AUG 2019.
• Citações Web of Science: 0

Resumo

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)

• Processo FAPESP: 14/21241-9 - Inclusão de polarização na descrição de aminoácidos e peptídeos utilizando multipolos atômicos calculados a partir de densidades eletrônicas
• Beneficiário: Arnaldo Fernandes da Silva Filho
• Modalidade de apoio: Bolsas no Brasil - Pós-Doutorado