First-Principles Evidence for Very-Low-Density Polyamorphous Silicon

Supplementary Data This repository contains supplementary data supporting the results of the paper: First-Principles Evidence for Very-Low-Density Polyamorphous Silicon under Strong Tension Bo Lin1,2, Lei Li2,*, Xiao Cheng Zeng1,* 1 Department of Materials Science and Engineering, City University of Hong Kong, Kowloon, Hong Kong 999077, China2 Department of Materials Science and Engineering, Southern University of Science and Technology, Shenzhen 518055, China * Corresponding authors License This project is licensed under the Apache License, Version 2.0.You may not use the files except in compliance with the License.A copy of the License is available at http://www.apache.org/licenses/LICENSE-2.0 and in the LICENSE file included in this repository. Contents dos_vasp/Examples for the electronic density of states (DOS) calculations using VASP. metadynamics/Examples for metadynamics calculations of the free energy surface (FES) with LAMMPS and PLUMED. mlff_model/The developed machine-learning force field (MLFF) model of silicon (trained with N2P2). vlda_lammps/Examples for molecular dynamics (MD) simulations of the spontaneous formation of very-low-density amorphous (VLDA) silicon. vldl_lammps/Examples for constant pressure-temperature (NPT) MD simulations of very-low-density liquid (VLDL) silicon. Dependencies The computational workflows in this study rely on the following open-source packages: Machine-learning force field (MLFF) model trainingn2p2 (version 2.2.0) -- A software package for high-dimensional neural network potentials.Reference: A. Singraber, J. Behler, C. Dellago, J. Chem. Theory Comput. 15, 1827--1840 (2019). DOI: 10.1021/acs.jctc.8b00770 Molecular dynamics (MD) simulationsLAMMPS (29 October 2020 version) -- A classical molecular dynamics code with a focus on materials modeling.Reference: S. Plimpton, J. Comput. Phys. 117, 1--19 (1995). DOI: 10.1006/jcph.1995.1039 Metadynamics free-energy calculationsPLUMED (version used in the workflow) -- A library for free-energy methods in molecular systems, coupled with LAMMPS.Reference: G.A. Tribello, M. Bonomi, D. Branduardi, C. Camilloni, G. Bussi, Comput. Phys. Commun. 185, 604--613 (2014). DOI: 10.1016/j.cpc.2013.09.018 Acknowledgements This work was supported by the following funding: National Key R&D Program of China (2022YFA1503102) Hong Kong Global STEM Professorship Scheme (GRF Grants 11204123) Research Grants Council of Hong Kong (GRF Grants 11302225) Computational resources were provided by: Center for Computational Science and Engineering, Southern University of Science and Technology CityU Burgundy High-performance Computing Cluster, City University of Hong Kong