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Perspective: Ab initio force field methods derived from quantum mechanics

TitlePerspective: Ab initio force field methods derived from quantum mechanics
Publication TypeJournal Article
Year of Publication2018
AuthorsXu, P, Guidez, EB, Bertoni, C, Gordon, MS
JournalJournal of Chemical Physics
Volume148
Pagination090901
Date Published03
Type of ArticleArticle
ISBN Number0021-9606
Accession NumberWOS:000427030500001
Keywordsabinitio scf computations, adapted perturbation-theory, alkyl functional-group, atom-atom potentials, chemistry, decomposition analysis, distributed multipole analysis, energy, fragment potential method, interaction, molecular-orbital method, physics, r-7 dispersion, self-consistent-field
Abstract

d such classical force fields cannot properly simulate important electronic effects. Furthermore, while such force fields are computationally affordable, they are not reliable when applied to systems that differ significantly from those used in their parameterization. They also cannot provide the information necessary to analyze the interactions that occur in the system, making the systematic improvement of the functional forms that are used difficult. Ab initio force field methods aim to combine the merits of both types of methods. The ideal ab initio force fields are built on first principles and require no fitted parameters. Ab initio force field methods surveyed in this perspective are based on fragmentation approaches and intermolecular perturbation theory. This perspective summarizes their theoretical foundation, key components in their formulation, and discusses key aspects of these methods such as accuracy and formal computational cost. The ab initio force fields considered here were developed for different targets, and this perspective also aims to provide a balanced presentation of their strengths and shortcomings. Finally, this perspective suggests some future directions for this actively developing area. Published by AIP Publishing.

DOI10.1063/1.5009551
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