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Unconventional semiconductor alloys exhibit many unusual features and are under intensive studies recently. However, as initio methods cannot be applied directly to these systems due to their large sizes. In this work, a motif based charge patching method is introduced to generate the ab initio quality charge densities for these large systems. The resulting eigen energies are almost the same as the original ab initio eigen energies (with 20-50 meV errors).
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| Authors: |
Wang, Lin-Wang
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| Publication Date: | 2002 Sep 17 |
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| OSTI Identifier: | 803765 |
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| Report Number(s): | LBNL--49642 |
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| DOE Contract Number: | AC03-76SF00098 |
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| Resource Type: | Journal Article |
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| Resource Relation: | Journal Name: Physical Review Letters; Journal Volume: 88; Journal Issue: 25; Other Information: Journal Publication Date: 24 June 2002; PBD: 17 Sep 2002 |
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| Research Org: | Ernest Orlando Lawrence Berkeley National Laboratory, Berkeley, CA (US) |
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| Sponsoring Org: | USDOE Director, Office of Science. Office of Advanced Scientific Computing Research. Mathematical, Information, and Computational Sciences Division (US) |
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| Country of Publication: | United States |
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| Language: | English |
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| Format: | Size: vp. |
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| Other Number(s): | Journal ID: ISSN 0031-9007; PRLTAO; R&D Project: KX0410; Other: B& R KJ0102000; TRN: US0300543 |
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| Subject: | 75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; ALLOYS; CHARGE DENSITY; LAWRENCE BERKELEY LABORATORY |
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| Related Subject: | SEMICONDUCTOR NANOSTRUCTURE CHARGE DENSITY |
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| Update Date: | 2009 Dec 16 |
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