New atoms-in-molecules dispersion models for use in ab initio derived force fields

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Title

New atoms-in-molecules dispersion models for use in ab initio derived force fields

Content partner

University of Canterbury Library

Collection

UC Research Repository

Description

Recently, substantial research efforts have gone into bridging the accuracy-efficiency gap between parameterized force field models and quantum chemical calculations by extracting molecule-specific force fields directly from ab initio data in a robust and automated manner. One of the challenging aspects is deriving localized atomic polarizabilities for pairwise distributed dispersion models. The Tkatchenko-Scheffler model is based upon correcting free-atom C6 coefficients according to the squ...

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Format

Research paper

Research format

Journal article

Date created

2021

Creator

Welsh ID / Crittenden, Deborah

URL

https://hdl.handle.net/10092/105273

Related subjects

dispersion / polarizability / long-range / scaling / ab initio / force field / Chemical Sciences / Engineering / Chemical sciences / Theoretical and computational chemistry / Computational chemistry / Theoretical quantum chemistry

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