Hartree-Fock-Slater Method for Materials Science : The DV-Xa Method for Design and Characterization of Materials
Molecular-orbital calculations for materials design such as alloys, ceramics, and coordination compounds are now possible for experimentalists. Molecuar-orbital calculations for the interpretation of chemical effect of spectra are also possible for experimentalists. The most suitable molecular-orbit...
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| Tác giả khác: | , |
| Định dạng: | Livre numérique |
| Ngôn ngữ: | Anglais |
| Được phát hành: |
Berlin, Heidelberg :
Springer Berlin Heidelberg
2006.
Cham : Springer Nature |
| Loạt: | Springer Series in Materials Science
84 |
| Truy cập trực tuyến: | Accès sur la plateforme de l'éditeur Accès sur la plateforme Istex Accès Université d'Orléans Accès INSA CVL |
| Chú thích: |
Archives Springer e-books (Licence nationale) Archives Springer e-books (Licence nationale) |
| Autres localisations: | Voir dans le Sudoc |
| Edition sous un autre format: | • Hartree-Fock-Slater Method for Materials Science, Texte imprimé, 9783642063848 • Hartree-Fock-Slater Method for Materials Science, Texte imprimé, 9783540807476 • Hartree-Fock-Slater Method for Materials Science, Texte imprimé, 9783540245087 |
| Tóm tắt: | Molecular-orbital calculations for materials design such as alloys, ceramics, and coordination compounds are now possible for experimentalists. Molecuar-orbital calculations for the interpretation of chemical effect of spectra are also possible for experimentalists. The most suitable molecular-orbital calculation method for these purpose is the DV-Xa method, which is robust in such a way that the calculation converges to a result even if the structure of the molecule or solid is impossible in the pressure and temperature ranges on earth. This book specially addresses the methods to design novel materials and to predict the spectrallline shape of unknown materials using the DV-Xa molecular-orbital method, but is also useful for those who want to calculate electronic structures of materials using any kind of method. |
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| Mô tả sách: | Archives Springer e-books (Licence nationale) Archives Springer e-books (Licence nationale) |
| số ISBN: | 9783540312970 |
| số ISSN: | 2196-2812 |
| Truy cập: | Accès en ligne pour les établissements français bénéficiaires des licences nationales Accès soumis à abonnement pour tout autre établissement Conditions particulières de réutilisation pour les bénéficiaires des licences nationales. chttps://www.licencesnationales.fr/springer-nature-ebooks-contrat-licence-ln-2017 |