Advances in Quantum Chemistry: DV-Xa for Advanced Nano Materials and Other Interesting Topics in Materials ScienceJohn R. Sabin, Erkki Brändas, 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. |
Contents
ManyElectron Calculation for the Analysis of Optical | 1 |
Yoshiyuki Nakajima 399 419 Riken Keiki Co Ltd Research Department 276 | 2 |
Grain Boundary Plasticity and Failure in Oxide Ceramics | 23 |
Toward StructureFunction Relations | 35 |
Electronic Structure of Two Simple Proteins | 43 |
Results and Discussion | 67 |
Theoretical Calculations of Positron Annihilation Characteristics | 77 |
Conclusions | 103 |
Yi Liu 315 Department of Materials Science and Engineering Graduate School | 263 |
Results | 266 |
Conclusion | 273 |
Conclusion | 280 |
Potential Change due to Vacancy Creation | 289 |
Conclusion | 295 |
José Luis Mozos 299 Instituto de Ciencia de Materiales de Barcelona CSIC | 299 |
Methodology | 302 |
Theoretical Calculation of Positron Lifetimes for Defects in Solids | 109 |
Positron Lifetimes in | 121 |
Recent Advances in the Calculations for Momentum | 127 |
Theoretical and Experimental Results | 133 |
Conclusion | 138 |
Electronic Structures and Electrode Potentials of Layered | 145 |
Results and Discussion | 151 |
Conclusion | 159 |
Hyunju Chang 163 Advanced Materials Division Korea Research Institute | 163 |
Computational Methodology | 165 |
Summary | 172 |
Results and Discussion | 179 |
Conclusion | 185 |
Results and Discussion | 191 |
Conclusion | 197 |
First Principles Calculations of Pressureinduced Structural | 199 |
Conclusion | 206 |
Results and Discussion | 212 |
Hiroshi Nakatsugawa 215 Division of Materials Science and Engineering | 215 |
Results and Discussion | 218 |
Kimichika Fukushima 223 Advanced Energy System Design and Engineering | 223 |
Introduction | 224 |
Conclusions | 237 |
Yoshinori Hayafuji 239 439 School of Science Kwansei Gakuin University | 239 |
Results and Discussion | 244 |
Conclusion | 260 |
Conclusion | 310 |
Takeshi Mukoyama 283 Kansai Gaidai University Hirakata Osaka 5731001 | 315 |
Introduction | 316 |
Discussion | 327 |
Auger Transitions with Excitations in Solids | 338 |
Summary | 350 |
Results and Discussion | 357 |
Theories for Excited States | 363 |
Theory for a Single Excited State | 371 |
Discussion | 377 |
New Perspectives in Theoretical Chemical Physics | 383 |
The Role of Temperature | 389 |
Near Edge Structures of Mg Co Cu | 399 |
Defect Structure and Vacancy Diffusion near a Hematite | 400 |
Theoretical Analysis of XANES for Aqueous Aluminum | 407 |
Conclusion | 416 |
Conclusion | 427 |
FirstPrinciples Analysis of Tunneling Spectra for Rutile | 429 |
Conclusions | 437 |
Results and Discussion | 448 |
Introduction | 454 |
Conclusion | 460 |
Introduction | 466 |
Conclusion | 473 |
Common terms and phrases
2003 Elsevier Science absorption Adachi ADVANCES IN QUANTUM åkermanite alloying analysis approximation atomic orbitals Auger band gap BC2N binding energy bond order bond overlap population bulk carbon nanotubes charge Chem chemical bonding cluster models compounds computational configuration core correlation Coulomb covalent crystal potential defects density functional theory DV-ME method DV-Xa e-p interaction effects electron density electron-positron electronic structure elements Elsevier Science USA energy levels exchange-correlation excited experimental Fermi first-principles grain boundary hydrogen increases ionic Japan lattice Lett ligand magnetic many-electron Materials Science MDAP model clusters molecular orbital momentum multiplet Nieminen obtained one-electron outside-absorption oxides oxygen parameters PDOS peak phase Phys positron annihilation positron lifetime pseudo-binary Puska QUANTUM CHEMISTRY region sample shown in Fig Slater determinants solid spectra spectroscopy spectrum surface temperature theoretical theory TiSi2 titanium disilicides transition metal unoccupied vacancy valence band vanadium wave functions x-ray XANES