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Series Preface | ||
Preface | ||
I | Preliminaries | 1 |
1 | Introduction | 3 |
2 | Operators | 6 |
3 | Eigenvalues and Eigenfunctions | 11 |
4 | Factorization; Time and Spin Dependence | 18 |
5 | Variational Principle; Lagrange Multipliers | 21 |
6 | Perturbation Theory | 36 |
7 | Symmetry and Group Theory | 50 |
II | Basic Methods | 71 |
8 | The Schrodinger Equation and the Born-Oppenheimer Approximation | 73 |
9 | The Hartree, Hartree-Fock, and Hartree-Fock-Roothaan Methods | 82 |
10 | Basis Sets | 123 |
11 | Semiempirical Methods | 132 |
12 | Creation and Annihilation Operators | 144 |
13 | Correlation Effects | 151 |
14 | Where are the Electrons and Atoms? | 169 |
15 | Density Functional Theory | 186 |
16 | Some Simplifications and Technical Details | 218 |
17 | Green's Function | 231 |
III | Special Properties | 247 |
18 | Acidity and Basicity; Hardness and Softness | 249 |
19 | Periodicity and Band Structures | 255 |
20 | Structure and Forces | 298 |
21 | Vibrations | 315 |
22 | Electronic Excitations | 329 |
23 | Relativistic Effects | 358 |
24 | Molecules and Solids in Electromagnetic Fields | 365 |
IV | Special Systems | 379 |
25 | Impurities | 381 |
26 | Surfaces and Interfaces | 397 |
27 | Non-Periodic, Extended Systems | 423 |
28 | Phase Diagrams | 443 |
29 | Clusters | 452 |
30 | Macromolecules | 463 |
31 | Interactions | 468 |
32 | Solvation | 479 |
References | 489 | |
Index | 495 |
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Add Methods Of Electronic-Structur, Methods of Electronic-Structure Calculations From Molecules to Solids Michael Springborg Department of Chemistry, University of Konstanz, Germany Electronic-structure calculations of the properties of specific materials have become increasingly important , Methods Of Electronic-Structur to the inventory that you are selling on WonderClubX
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Add Methods Of Electronic-Structur, Methods of Electronic-Structure Calculations From Molecules to Solids Michael Springborg Department of Chemistry, University of Konstanz, Germany Electronic-structure calculations of the properties of specific materials have become increasingly important , Methods Of Electronic-Structur to your collection on WonderClub |