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 spectralline 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.
Hartree-Fock-Slater Method for Materials Science
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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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This book cites 35
books:
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- The Self-consistent Field for Molecules and Solids. Quantum Theory of Molecules and Solids Volume 4. (Pure & Applied Physics) (v. 4) by John Clarke Slater on 5 pages
- New York by Tama Janowitz on page 145, and page 205
- Electronic Materials by L.S. Miller in Front Matter
- Macromolecular Nanostructured Materials (Springer Series in Materials Science) by Norikazu Ueyama in Front Matter
- Quantum Mechanics (Pure & Applied Physics) by L. I. Schiff on page 205
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