Kavli Affiliate: Kristin A. Persson
| First 5 Authors: Jimmy-Xuan Shen, Jason M. Munro, Matthew K. Horton, Patrick Huck, Shyam Dwaraknath
| Summary:
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.
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