John R. Sabin

Hirohiko Adachi

Erkki Brandas

Masayuki Uda

Rika Sekine

Advances in Quantum Chemistry presents surveys of current developments in this rapidly developing field that falls between the historically established areas of mathematics, physics, chemistry, and biology. With invited reviews written by leading international researchers, each presenting new results, it provides a single vehicle for following progress in this interdisciplinary area.

DV-Xa for Advanced Nano Materials and Other Interesting Topics in Materials Science

Advances in Quantum Chemistry

Takeshi Mukoyama

Jun Kawai

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.

The DV-X Alpha Method for Design and Characterization of Materials

Hartree-Fock-Slater Method for Materials Science

Hirohiko Adachi

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