Data from "Many-Body Effects in the X-ray Absorption Spectra of Liquid Water"
Version 4 2021-12-10, 20:32
Version 3 2021-12-10, 04:05
Version 2 2021-12-09, 16:58
Version 1 2021-12-08, 22:48
dataset
posted on 2021-12-10, 20:32 authored by Fujie TangFujie Tang, Zhenglu Li, Chunyi Zhang, Steven G Louie, Roberto Car, Diana Y. Qiu, Xifan WuThis dataset contains all data related to the publication "Many-Body Effects in the X-ray Absorption Spectra of Liquid Water", by F. Tang et al., 2021. In this work, we used deepmd to generate snapshots of H2O, D2O at different temperatures. Then we used these snapshots to compute the GW-BSE XAS spectra and the related analysis reported in the paper. This dataset contains links to all software used, all data generated as part of this work, as well as scripts to generate and analyze all data and generate the plots reported in the publication.
