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Methods Of Electronic-Structur Book

Methods Of Electronic-Structur
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 has a rating of 3 stars
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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
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  • Methods Of Electronic-Structur
  • Written by author Springborg
  • Published by Wiley, John & Sons, Incorporated, July 2000
  • 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-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
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Authors

Series Preface
Preface
IPreliminaries1
1Introduction3
2Operators6
3Eigenvalues and Eigenfunctions11
4Factorization; Time and Spin Dependence18
5Variational Principle; Lagrange Multipliers21
6Perturbation Theory36
7Symmetry and Group Theory50
IIBasic Methods71
8The Schrodinger Equation and the Born-Oppenheimer Approximation73
9The Hartree, Hartree-Fock, and Hartree-Fock-Roothaan Methods82
10Basis Sets123
11Semiempirical Methods132
12Creation and Annihilation Operators144
13Correlation Effects151
14Where are the Electrons and Atoms?169
15Density Functional Theory186
16Some Simplifications and Technical Details218
17Green's Function231
IIISpecial Properties247
18Acidity and Basicity; Hardness and Softness249
19Periodicity and Band Structures255
20Structure and Forces298
21Vibrations315
22Electronic Excitations329
23Relativistic Effects358
24Molecules and Solids in Electromagnetic Fields365
IVSpecial Systems379
25Impurities381
26Surfaces and Interfaces397
27Non-Periodic, Extended Systems423
28Phase Diagrams443
29Clusters452
30Macromolecules463
31Interactions468
32Solvation479
References489
Index495


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