A Methodology to Generate Crystal-based Molecular Structures for Atomistic Simulations
Materials Science
2023-04-05 v2
Abstract
We propose a systematic method to construct crystal-based molecular structures often needed as input for computational chemistry studies. These structures include crystal ``slabs" with periodic boundary conditions (PBCs) and non-periodic solids such as Wulff structures. We also introduce a method to build crystal slabs with orthogonal PBC vectors. These methods are integrated into our code, Los Alamos Crystal Cut (LCC), which is open source and thus fully available to the community. Examples showing the use of these methods are given throughout the manuscript.
Keywords
Cite
@article{arxiv.2210.01358,
title = {A Methodology to Generate Crystal-based Molecular Structures for Atomistic Simulations},
author = {Christian F. A. Negre and Andrew Alvarado and Himanshu Singh and Joshua Finkelstein and Enrique Martinez and Romain Perriot},
journal= {arXiv preprint arXiv:2210.01358},
year = {2023}
}