New scaling relations to compute atom-in-material polarizabilities and dispersion coefficients: part 1. Theory and accuracy.

ABSTRACT: Polarizabilities and London dispersion forces are important to many chemical processes. Force fields for classical atomistic simulations can be constructed using atom-in-material polarizabilities and C _n (n = 6, 8, 9, 10…) dispersion coefficients. This article addresses the key question of how to efficiently assign these parameters to constituent atoms in a material so that properties of the whole material are better reproduced. We develop a new set of scaling laws and computational algorithms (called MCLF) to do this in an accurate and computationally efficient manner across diverse material types. We introduce a conduction limit upper bound and m-scaling to describe the different behaviors of surface and buried atoms. We validate MCLF by comparing results

SUBMITTER: Manz TA 

PROVIDER: S-EPMC9064874 | biostudies-literature | 2019 Jun

REPOSITORIES: biostudies-literature