Screen LibraryQuantum chemistry of solids：the LCAO first principles treatment of crystals
Saved in:
| Main Authors: | |
|---|---|
| Published: |
Springer,
|
| Publisher Address: | Berlin |
| Publication Dates: | c2007. |
| Literature type: | Book |
| Language: | English |
| Series: |
Springer series in solid-state sciences ; 153 |
| Subjects: | |
| Carrier Form: | xiv, 557 p.: ill. ; 24 cm. |
| ISBN: |
9783540487463 (hbk.) 3540487468 (hbk.) |
| Index Number: | O641 |
| CLC: | O641.12 |
| Call Number: | O641.12/E929 |
| Contents: |
"With 78 figures and 126 tables." Includes bibliographical references (p. [531]-552) and index. Space groups and crystalline structures -- Symmetry and localization of crystalline orbitals -- Hartree-Fock LCAO method for periodic systems -- Electron correlations in molecules and crystals -- Semiempirical LCAO methods for molecules and periodic systems -- Kohn-Sham LCAO method for periodic systems -- Basis sets and pseudopotentials in periodic LCAO calculations -- LCAO calculations of perfect-crystal properties -- Modeling and LCAO calculations of point defects in crystals -- Surface modeling in LCAO calculations of metal oxides. |