ls_repo_VSe2.zip

A Quantum Monte Carlo study of the structural, energetic, and magnetic properties of two-dimensional (2D) H and T phase VSe2: Line-search data and analysis <br> Published in Journal of Physical Chemistry Letters (2023) <br> https://arxiv.org/abs/2301.11404 <br> <br> Authors: Daniel Wines, Juha Tiihonen, Kayahan Saritas, Jaron T. Krogel and Can Ataca <br> Author of the data repository: Juha Tiihonen <br> This small data repository contains data and scripts to reproduce geometry relaxation of two-dimensional VSe2 in H and T phases using a line-search tool. The repository has three directories with the following contents: <br> src/ source code for the line-search tool, referred here as the software ls_data/ production data of the line-search iteration and analysis postproc/ postprocessing scripts and figures