Methods of electronic-structure calculations : from molecules to solids

Cover......Page 1
Contents......Page 2
1.Introduction......Page 7
2.Operators......Page 9
3.Eigenvalues and eigen funtions......Page 11
4.Factorization, time- and spin-dependence......Page 15
5.Variational principle, Lagrange multipliers......Page 16
6.Perturbation theory......Page 24
7.Symmetry and group theory......Page 31
8.The Schrodinger equation and the Born-Oppenheimer approximation......Page 42
9.The Hartree, Hartree-Fock and Hartree-Fock-Roothaan methods......Page 47
10.Basis Sets......Page 67
11.Semiempirical methods......Page 72
12.Creation and annihilation operators......Page 78
13.Correlation effects......Page 81
14.Where are the electrons and atoms?......Page 90
15.Density functional theory......Page 99
16.Some simplifications and technical details......Page 115
17.Green's Function......Page 121
18.Acidity and basicity, hardness and softness......Page 130
19.Periodicity and band structures......Page 133
20.Structure and forces......Page 155
21.Vibrations......Page 165
22.Electronic excitations......Page 172
23.Relativistic Effects......Page 187
24.Molecules and solids in electromagnetic fields......Page 190
25.Impurities......Page 198
26.Surface and interfaces......Page 206
27.Non-periodic, extended systems......Page 219
28.Phase diagrams......Page 229
29.Clusters......Page 234
30.Macromolecules......Page 239
31.Interactions......Page 242
32.Solvation......Page 247
References......Page 252
Index......Page 255
Eagle Hill......Page 258