A Universal Force Field for Materials, Periodic GFN-FF: Implementation and Examination

A Universal Force Field for Materials, Periodic GFN-FF: Implementation and Examination

In this study, the adaption of the recently published molecular GFN-FF for periodic boundary conditions (pGFN-FF) is described through the use of neighbor lists combined with appropriate charge sums to handle any dimensionality from 1D polymers to 2D surfaces and 3D solids. Numerical integration ove...

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Bibliographic Details
Main Authors: Gale, Julian, Leblanc, L.M., Spackman, Peter, Silvestri, A., Raiteri, Paolo
Format: Journal Article
Language:English
Published: AMER CHEMICAL SOC 2021
Subjects:
Science & Technology
Physical Sciences
Chemistry, Physical
Physics, Atomic, Molecular & Chemical
Chemistry
Physics
MOLECULAR-DYNAMICS SIMULATIONS
INTERATOMIC POTENTIALS
HALIDE PEROVSKITES
AB-INITIO
WATER
DERIVATION
MECHANICS
CRYSTALS
SYSTEMS
MODEL
Online Access:http://purl.org/au-research/grants/arc/FL180100087
http://hdl.handle.net/20.500.11937/88978

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