First-Principles Prediction of Structures and Properties in Crystals
The term “first-principles calculations” is a synonym for the numerical determination of the electronic structure of atoms, molecules, clusters, or materials from ‘first principles’, i [...]
| Main Authors: | , |
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| Format: | Article |
| Language: | English |
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MDPI AG
2019-09-01
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| Series: | Crystals |
| Subjects: | |
| Online Access: | https://www.mdpi.com/2073-4352/9/9/463 |
| Summary: | The term “first-principles calculations” is a synonym for the numerical determination of the electronic structure of atoms, molecules, clusters, or materials from ‘first principles’, i [...] |
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| ISSN: | 2073-4352 |