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Hartree-Fock-Slater Method for Materials Science: The DV-X Alpha Method for Design and Characterization of Materials (Springer Series in Materials Science, Band 84) - Softcover

Buch 7 von 233: Springer Series in Materials Science
 
9783642063848: Hartree-Fock-Slater Method for Materials Science: The DV-X Alpha Method for Design and Characterization of Materials (Springer Series in Materials Science, Band 84)
Softcover
ISBN 10: 3642063845 ISBN 13: 9783642063848
Verlag: Springer, 2010

Inhaltsangabe

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.

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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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Verlag
Springer
Erscheinungsdatum
2010
Sprache
Englisch
ISBN 10 
3642063845
ISBN 13 
9783642063848
Einband
Taschenbuch
Anzahl der Seiten
256
Herausgeber
Adachi Hirohiko, Mukoyama Takeshi, Kawai Jun
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