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

Type of content
Journal Article
Thesis discipline
Degree name
Publisher
AIP Publishing
Journal Title
Journal ISSN
Volume Title
Language
eng
Date
2021
Authors
Welsh ID
Crittenden, Deborah
Abstract

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 square of the ratio of the atom-in-molecule volume to the free-atom volume. However, it has recently been shown that a more accurate relationship can be found if static atomic polarizabilities are also taken into account. Using this relationship, we develop two modified Tkatchenko-Scheffler dispersion models and benchmark their performance against SAPT2+3 reference data and other commonly used dispersion models.

Description
Citation
Welsh ID, Crittenden DL (2021). New atoms-in-molecules dispersion models for use in ab initio derived force fields. Journal of Chemical Physics. 154(9). 094118-.
Keywords
dispersion, polarizability, long-range, scaling, ab initio, force field
Ngā upoko tukutuku/Māori subject headings
ANZSRC fields of research
03 Chemical Sciences
09 Engineering
Fields of Research::34 - Chemical sciences::3407 - Theoretical and computational chemistry::340701 - Computational chemistry
Fields of Research::34 - Chemical sciences::3407 - Theoretical and computational chemistry::340704 - Theoretical quantum chemistry
Rights
All rights reserved unless otherwise stated