Predicting charge density distribution of materials using a local-environment-based graph convolutional network
The electron charge density distribution of materials is one of the key quantities in computational materials science as theoretically it determines the ground state energy and practically it is used in many materials analyses. However, the scaling of density functional theory calculations with numb...
| Main Authors: | , , , , , |
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| Other Authors: | , |
| Format: | Article |
| Language: | English |
| Published: |
American Physical Society (APS),
2021-09-20T18:21:15Z.
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| Subjects: | |
| Online Access: | Get fulltext |