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. This volume concerns the proceedings of the 4th International Conference on the DV-Xá Method. The focus is on key issues of materials science, surfaces, boundaries, defects, metals, ceramics and organic materials and spectroscopy. The DV-Xá method is a Density Functional-like development, which has reached an unparalleled theoretical and practical sophistication in Japan and Korea.

Key Features

* publishes articles, invited reviews and proceedings of major international conferences and workshops * written by leading international researchers in quantum and theoretical chemistry * highlights important interdisciplinary developments


Quantum chemists, physical chemists, physicists

Table of Contents

Thermal Spectroscopy of Magnesium-Zinc Binary Compounds Near Absolute Zero Kelvin: Coefficient of the Electronic Contribution to Heat Capacity and Density of States in the Vicinity of the Fermi Level Masao Morishita, Hiroaki Yamamoto and Yasutomo Matsumoto First principles calculation of energy band structure of gallium arsenide crystals using Madelung potential S. Kishino, K. Sueoka, and H. Yoshida Structural Analysis and first-principles calculation of Lithium vanadium oxide for advanced Li-ion batteries Ri-Zhu Yin, Yang-Soo Kim, Wanuk Choi, Sung-Soo Kim, and Heejin Kim Novel Theoretical Prediction Method of the Haldane Gap Among the Azido-Bridged Compounds by DV-Xα Molecular Orbital Calculation Tomohiko Ishii, Yukikazu Fuke, Naoko Aizawa and Masahiro Yamashita First-Principles Analysis of the Antiferromagnetic State Kimichika Fukushima Sulfur trioxide adsorption on Pt surface Chikashi Suzuki and Toshio Nakagiri X-ray-absorption near-edge structure and optical properties of hafnium oxynitride thin films SungKwan Kim, Yangsoo Kim and Kwangsoo No Atomic and Electronic Structures of Boron Clusters in Crystalline Silicon:The Case of X@B6 and X@B12, X = H - Br Yoshitsune Higashiguchi, Hiroaki Ochiai, Kazuyuki Igei, Kengo Ohmori, and Yoshinori Hayafuji Particle Size and Surface Effects on Critical Thickness for Ferroelectricity of BaTiO3 by ab initio calculations Keisuke Ishizumi, Hironori Kawanishi, Ryo Nakao, Isao Takahashi, Hikaru Terauchi, Kaoru Miura and Yoshinori Hayafuji Quantum Mechanics and the Special- and General Theory of Relativity


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© 2008
Academic Press
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