Quantum-Mechanical Ab-initio Calculation of the Properties of Crystalline Materials
Springer Berlin (Verlag)
978-3-540-61645-0 (ISBN)
1 Crystal Lattices and Crystal Symmetry.- 2 The Language of Band Theory.- 3 Ab-Initio Approaches to the Quantum-Mechanical Treatment of Periodic Systems.- 4 Reciprocal Space Integration and Special-Point Techniques.- 5 Numerical Integration in Density Functional Methods with Linear Combination of Atomic Orbitals.- 6 Hartree-Fock Treatment of Spin-Polarized Crystals.- 7 The Quantum Theory of Periodic Systems on Modern Computers.- 8 The CRYSTAL Code.- 9 Description of an LAPW DF Program (WIEN95).- 10 A Pseudopotential Plane Waves Program (PWSCF) and some Case Studies.- 11 Total Energy and Related Properties.- 12 Lattice Dynamics and Thermodynamic Properties.- 13 Loss of Symmetry in Crystals: Surfaces and Local Defects.- 14 One-Electron Density Matrices and Related Observables.- 15 Macroscopic Dielectric Polarization: Hartree-Fock Theory.- 16 The Hubbard Models and Superconductivity.- A Schedule of the 1994 GICC School of Computational Chemistry.- B Subject Index.- C List of Acronyms.
Erscheint lt. Verlag | 18.11.1996 |
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Reihe/Serie | Lecture Notes in Chemistry |
Zusatzinfo | VIII, 332 p. 7 illus. |
Verlagsort | Berlin |
Sprache | englisch |
Maße | 155 x 235 mm |
Gewicht | 526 g |
Themenwelt | Naturwissenschaften ► Chemie ► Organische Chemie |
Naturwissenschaften ► Chemie ► Physikalische Chemie | |
Schlagworte | Chemistry • Computational Chemistry • Crystalline Materials • Dynamics • Festkörperphysik • Kristalline Stoffe • Kristallphysik • Materials Science • Materialwissenschaften • Mechanics • Quantenmechanik • quantum mechanics • Solid State • Solid state physics • Surfaces |
ISBN-10 | 3-540-61645-4 / 3540616454 |
ISBN-13 | 978-3-540-61645-0 / 9783540616450 |
Zustand | Neuware |
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