This Water-GW-BSE-XAS-readme.txt file was generated on 2021-12-08 by Fujie Tang GENERAL INFORMATION 1. Title of Dataset: Data from "Many-Body Effects in the X-ray Absorption Spectra of Liquid Water" 2. Author Information A. Principal Investigator Contact Information Name: Fujie Tang Institution: Temple University Department of Physics Address: SERC, Temple University, Philadelphia, PA 19122, USA Email: fujie.tang@temple.edu B. Associate or Co-investigator Contact Information (1). Names: Chunyi Zhang, Xifan Wu Institution: Temple University Department of Physics Address: SERC, Temple University, Philadelphia, PA 19122, USA Emails: chunyi.zhang@temple.edu, xifan.wu@temple.edu (2). Names: Zhenglu Li, Steven G. Louie Institution: University of California at Berkeley Department of Physics Address: Berkeley, CA 94720, USA Emails: lzlwell@berkeley.edu, sglouie@berkeley.edu (3). Name: Roberto Car Institution: Princeton University Address: Princeton, NJ 08540, USA Email: rcar@princeton.edu (4). Name: Diana Y. Qiu Institution: Yale University Address: New Haven, CT 06520, USA Email: diana.qiu@yale.edu 3. Date of data collection (single date, range, approximate date) : 2019-08-01 to 2021-10-01 4. Geographic location of data collection: Philadelphia, PA, USA 5. Information about funding sources that supported the collection of the data: This work was primarily supported by the Computational Chemical Center: Chemistry in Solution and at Interfaces funded by the DoE under Award No. DE-SC0019394 as well as the Computational Materials Science Center: Center for Computational Study of Excited-State Phenomena in Energy Materials funded by the DoE under Contract No. DE-AC02-05CH11231. The work of F. T., C. Z., R. C. and X. W. of MD simulation and XAS calculation was supported by the Computational Chemical Center: Chemistry in Solution and at Interfaces funded by the DoE under Award No. DE-SC0019394. The work of Z. L., S. G. L., and D. Y. Q. related to implementation of new methodology and algorithms to calculate XAS with the BerkeleyGW code were supported by the Center for Computational Study of Excited-State Phenomena in Energy Materials at the Lawrence Berkeley National Laboratory funded by the DOE under Contract No. DE-AC02-05CH11231, as part of the Computational Materials Sciences Program. The work of D. Y. Q. on the development of the Hilbert space downfolding approach for core-level spectroscopy was supported by the National Science Foundation (NSF) under grant number DMR-2114081. The work by C.Z. on water structure by neural network potential was supported by National Science Foundation through Awards DMR-2053195. This research used resources of the National Energy Research Scientific Computing Center (NERSC), which is supported by the U.S. Department of Energy (DOE), Office of Science under Contract No. DE-AC02-05CH11231. This research used resources of the Oak Ridge Leadership Computing Facility at the Oak Ridge National Laboratory, which is supported by the Office of Science of the U.S. Department of Energy under Contract No. DE-AC05-00OR22725. This research includes calculations carried out on HPC resources supported in part by the National Science Foundation through major research instrumentation grant number 1625061 and by the US Army Research Laboratory under contract number W911NF-16-2-0189. SHARING/ACCESS INFORMATION 1. Licenses/restrictions placed on the data: N/A 2. links to publications that cite or use the data: Tang et al. Many-body effects in the X-ray absorption spectra of liquid water, Proc. Natl. Acad. Sci. U. S. A., TBA 3. Links to other publicly accessible locations of the data: N/A 4. Links/relationships to ancillary data sets: N/A 5. Was data derived from another source? no A. If yes, list source(s): 6. Recommended citation: Tang, Fujie; Li, Zhenglu; Zhang, Chunyi; Louie, Steven G; Car, Roberto; Qiu, Diana Y.; et al. (2021): Data from "Many-Body Effects in the X-ray Absorption Spectra of Liquid Water". figshare. Dataset. https://doi.org/10.6084/m9.figshare.17140172 DATA & FILE OVERVIEW 1. File list: 1.deepmd -- the folder contains the snapshots and deepmd used for the following GW-BSE calculations 2.dft_gw_bse_inputs -- the folder contains the input files for dft, gw, and bse calculations for computing XAS spectra. 3.raw_data_for_plotting_figures -- the folder contains the raw data and plot.plt for plotting the figures in the paper. 2. Relationship between files, if important: N/A 3. Addtional related data collected that was not included in the current package: N/A 4. Are there multiple version of the dataset? no A. If yes, name of files that was updated: i. Why was the file updated? ii. When was the file updated? METHODOLOGICAL INFORMATION 1. Description of methods used for collection/generation of data: The detailed usage for BerkeleyGW package can be found: BerkeleyGW 2.0 (http://manual.berkeleygw.org/) 2. Methods for processing the data: All the data was analyzed with Python and fortran scripts, visualized by VESTA and GNUPLOT 3. Instrument - or software-specific information needed to interpret the data: N/A 4. Standards and calibration information, if appropriate: N/A 5. Environmental/experimental condictions: N/A 6. Describe any quality-assurance procedures performed on the data: N/A 7. People involved with sample collection, processing, analysis and/or submission: N/A DATA-SPECIFIC INFORMATION FOR EACH DIRECTORY IS LISTED IN A LOWER-LEVEL README IN EACH DIRECTORY