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

Simple item page
dc.contributor.authorWelsh ID
dc.contributor.authorCrittenden, Deborah
dc.date.accessioned2023-03-22T22:18:49Z
dc.date.available2023-03-22T22:18:49Z
dc.date.issued2021en
dc.date.updated2023-02-13T01:08:26Z
dc.description.abstractRecently, 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.en
dc.identifier.citationWelsh 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-.en
dc.identifier.doihttp://doi.org/10.1063/5.0037157
dc.identifier.issn0021-9606
dc.identifier.issn1089-7690
dc.identifier.urihttps://hdl.handle.net/10092/105273
dc.languageeng
dc.language.isoenen
dc.publisherAIP Publishingen
dc.rightsAll rights reserved unless otherwise stateden
dc.rights.urihttp://hdl.handle.net/10092/17651en
dc.subjectdispersionen
dc.subjectpolarizabilityen
dc.subjectlong-rangeen
dc.subjectscalingen
dc.subjectab initioen
dc.subjectforce fielden
dc.subject.anzsrc03 Chemical Sciencesen
dc.subject.anzsrc09 Engineeringen
dc.subject.anzsrcFields of Research::34 - Chemical sciences::3407 - Theoretical and computational chemistry::340701 - Computational chemistryen
dc.subject.anzsrcFields of Research::34 - Chemical sciences::3407 - Theoretical and computational chemistry::340704 - Theoretical quantum chemistryen
dc.titleNew atoms-in-molecules dispersion models for use in ab initio derived force fieldsen
dc.typeJournal Articleen
uc.collegeFaculty of Science
uc.departmentSchool of Physical & Chemical Sciences
Files
Original bundle
Now showing 1 - 1 of 1
Thumbnail Image
Name:
PolarizabilityScaling.pdf
Size:
305.67 KB
Format:
Adobe Portable Document Format
Download
Collections
Science: Journal Articles