uMBD: A Materials-Ready Dispersion Correction That Uniformly Treats Metallic, Ionic, and van der Waals Bonding
File version
Accepted Manuscript (AM)
Author(s)
Kim, Won June
Gould, Timothy
Lee, Eok Kyun
Lebegue, Sebastien
Kim, Hyungjun
Griffith University Author(s)
Primary Supervisor
Other Supervisors
Editor(s)
Date
Size
File type(s)
Location
License
Abstract
Materials design increasingly relies on first-principles calculations for screening important candidates and for understanding quantum mechanisms. Density functional theory (DFT) is by far the most popular first-principles approach due to its efficiency and accuracy. However, to accurately predict structures and thermodynamics, DFT must be paired with a van der Waals (vdW) dispersion correction. Therefore, such corrections have been the subject of intense scrutiny in recent years. Despite significant successes in organic molecules, no existing model can adequately cover the full range of common materials, from metals to ionic solids, hampering the applications of DFT for modern problems such as battery design. Here, we introduce a universally optimized vdW-corrected DFT method that demonstrates an unbiased reliability for predicting molecular, layered, ionic, metallic, and hybrid materials without incurring a large computational overhead. We use our method to accurately predict the intercalation potentials of layered electrode materials of a Li-ion battery system, a problem for which the existing state-of-the-art methods fail. Thus, we envisage broad use of our method in the design of chemo-physical processes of new materials.
Journal Title
Journal of the American Chemical Society
Conference Title
Book Title
Edition
Volume
142
Issue
5
Thesis Type
Degree Program
School
Publisher link
Patent number
Funder(s)
Grant identifier(s)
Rights Statement
Rights Statement
This document is the Accepted Manuscript version of a Published Work that appeared in final form in the Journal of the American Chemical Society, copyright 2020 American Chemical Society after peer review and technical editing by the publisher. To access the final edited and published work see https://doi.org/10.1021/jacs.9b11589
Item Access Status
Note
Access the data
Related item(s)
Subject
Chemical sciences
Science & Technology
Physical Sciences
Chemistry, Multidisciplinary
Chemistry
TOTAL-ENERGY CALCULATIONS
Persistent link to this record
Citation
Kim, M; Kim, WJ; Gould, T; Lee, EK; Lebegue, S; Kim, H, uMBD: A Materials-Ready Dispersion Correction That Uniformly Treats Metallic, Ionic, and van der Waals Bonding, Journal of the American Chemical Society, 2020, 142 (5), pp. 2346-2354