دورية أكاديمية
A representation-independent electronic charge density database for crystalline materials.
| العنوان: | A representation-independent electronic charge density database for crystalline materials. |
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| المؤلفون: | Shen JX; Department of Materials Science and Engineering, University of California, Berkeley, Berkeley, California, 94720, USA.; Lawrence Livermore National Laboratory, Livermore, USA., Munro JM; Energy Technologies Area, Lawrence Berkeley National Laboratory, Berkeley, 94720, USA., Horton MK; Department of Materials Science and Engineering, University of California, Berkeley, Berkeley, California, 94720, USA.; Energy Sciences Area, Lawrence Berkeley National Laboratory, Berkeley, 94720, USA., Huck P; Energy Technologies Area, Lawrence Berkeley National Laboratory, Berkeley, 94720, USA., Dwaraknath S; Energy Sciences Area, Lawrence Berkeley National Laboratory, Berkeley, 94720, USA., Persson KA; Department of Materials Science and Engineering, University of California, Berkeley, Berkeley, California, 94720, USA. kapersson@lbl.gov.; Energy Sciences Area, Lawrence Berkeley National Laboratory, Berkeley, 94720, USA. kapersson@lbl.gov. |
| المصدر: | Scientific data [Sci Data] 2022 Oct 28; Vol. 9 (1), pp. 661. Date of Electronic Publication: 2022 Oct 28. |
| نوع المنشور: | Journal Article |
| اللغة: | English |
| بيانات الدورية: | Publisher: Nature Publishing Group Country of Publication: England NLM ID: 101640192 Publication Model: Electronic Cited Medium: Internet ISSN: 2052-4463 (Electronic) Linking ISSN: 20524463 NLM ISO Abbreviation: Sci Data Subsets: PubMed not MEDLINE; MEDLINE |
| أسماء مطبوعة: | Original Publication: London : Nature Publishing Group, 2014- |
| مستخلص: | 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 the increasing prevalence 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. (© 2022. The Author(s).) |
| References: | Phys Rev Lett. 1996 Oct 28;77(18):3865-3868. (PMID: 10062328) J Chem Phys. 2016 Aug 21;145(7):074112. (PMID: 27544092) Sci Rep. 2017 Dec 5;7(1):16991. (PMID: 29209036) Sci Data. 2022 Feb 21;9(1):59. (PMID: 35190537) |
| معلومات مُعتمدة: | DE-AC02-05-CH11231 U.S. Department of Energy (DOE); DE-AC02-05-CH11231 U.S. Department of Energy (DOE); DE-AC02-05-CH11231 U.S. Department of Energy (DOE); DE-AC02-05-CH11231 U.S. Department of Energy (DOE); DE-AC02-05-CH11231 U.S. Department of Energy (DOE); DE-AC02-05-CH11231 U.S. Department of Energy (DOE) |
| تواريخ الأحداث: | Date Created: 20221028 Latest Revision: 20221101 |
| رمز التحديث: | 20231215 |
| مُعرف محوري في PubMed: | PMC9616845 |
| DOI: | 10.1038/s41597-022-01746-z |
| PMID: | 36307448 |
| قاعدة البيانات: | MEDLINE |
Find this article in full text from Springer Verlag. 
Full Text Finder | تدمد: | 2052-4463 |
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| DOI: | 10.1038/s41597-022-01746-z |