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Title: A representation-independent electronic charge density database for crystalline materials

Abstract

In addition to being the core quantity in density functional theory, the charge density can be used in many tertiary analyses in materials sciences from bonding to assigning charge to specific atoms. The charge density is data-rich since it contains information about all the electrons in the system. With increasing utilization of machine-learning tools in materials sciences, a data-rich object like the charge density can be utilized in a wide range of applications. The database presented here provides a modern and user-friendly interface for a large and continuously updated collection of charge densities as part of the Materials Project. In addition to the charge density data, we provide the theory and code for changing the representation of the charge density which should enable more advanced machine-learning studies for the broader community.

Authors:
Contributors:
Research Group:
Publication Date:
DOE Contract Number:  
AC02-05-CH11231
Research Org.:
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES). Materials Sciences & Engineering Division
Subject:
36 MATERIALS SCIENCE
OSTI Identifier:
1833409
DOI:
https://doi.org/10.17188/1833409

Citation Formats

Materials Project, The. A representation-independent electronic charge density database for crystalline materials. United States: N. p., 2021. Web. doi:10.17188/1833409.
Materials Project, The. A representation-independent electronic charge density database for crystalline materials. United States. doi:https://doi.org/10.17188/1833409
Materials Project, The. 2021. "A representation-independent electronic charge density database for crystalline materials". United States. doi:https://doi.org/10.17188/1833409. https://www.osti.gov/servlets/purl/1833409. Pub date:Thu Jul 08 00:00:00 EDT 2021
@article{osti_1833409,
title = {A representation-independent electronic charge density database for crystalline materials},
author = {Materials Project, The},
abstractNote = {In addition to being the core quantity in density functional theory, the charge density can be used in many tertiary analyses in materials sciences from bonding to assigning charge to specific atoms. The charge density is data-rich since it contains information about all the electrons in the system. With increasing utilization of machine-learning tools in materials sciences, a data-rich object like the charge density can be utilized in a wide range of applications. The database presented here provides a modern and user-friendly interface for a large and continuously updated collection of charge densities as part of the Materials Project. In addition to the charge density data, we provide the theory and code for changing the representation of the charge density which should enable more advanced machine-learning studies for the broader community.},
doi = {10.17188/1833409},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2021},
month = {7}
}