Density-Functional Theory of Atoms and MoleculesThis book is a rigorous, unified account of the fundamental principles of the density-functional theory of the electronic structure of matter and its applications to atoms and molecules. Containing a detailed discussion of the chemical potential and its derivatives, it provides an understanding of the concepts of electronegativity, hardness and softness, and chemical reactivity. Both the Hohenberg-Kohn-Sham and the Levy-Lieb derivations of the basic theorems are presented, and extensive references to the literature are included. Two introductory chapters and several appendices provide all the background material necessary beyond a knowledge of elementary quantum theory. The book is intended for physicists, chemists, and advanced students in chemistry. |
From inside the book
Results 1-5 of 34
Page ix
... bond : The bond - charge model 10.6 Semiempirical density - functional theory 229 234 11. Miscellany 237 11.1 Scaling relations 237 11.2 A maximum - entropy approach to density - functional theory 239 11.3 Other topics 243 11.4 Final ...
... bond : The bond - charge model 10.6 Semiempirical density - functional theory 229 234 11. Miscellany 237 11.1 Scaling relations 237 11.2 A maximum - entropy approach to density - functional theory 239 11.3 Other topics 243 11.4 Final ...
Page 12
Sorry, this page's content is restricted.
Sorry, this page's content is restricted.
Page 14
Sorry, this page's content is restricted.
Sorry, this page's content is restricted.
Page 93
Sorry, this page's content is restricted.
Sorry, this page's content is restricted.
Page 101
Sorry, this page's content is restricted.
Sorry, this page's content is restricted.
Contents
1 Elementary wave mechanics | 3 |
2 Density matrices | 20 |
3 Densityfunctional theory | 47 |
4 The chemical potential | 70 |
5 Chemical potential derivatives | 87 |
6 ThomasFermi and related models | 105 |
Basic principles | 142 |
Elaboration | 169 |
Functionals | 246 |
Convex functions and functionals | 255 |
Second quantization for fermions | 259 |
The Wigner distribution function and the h semiclassical expansion | 265 |
The uniform electron gas | 271 |
Tables of values of electronegativities and hardnesses | 276 |
The review literature of densityfunctional theory | 281 |
Bibliography | 285 |
9 Extensions | 201 |
10 Aspects of atoms and molecules | 218 |
11 Miscellany | 237 |
Other editions - View all
Common terms and phrases
Appendix atoms and molecules Bartolotti bond calculations canonical ensemble Chem chemical potential components constrained-search convex coordinates correlation energy corresponding defined density functional theory density matrix density operator density-functional theory determined dp(r dr₁ dr₂ Dreizler eigenstates eigenvalues electron density electronegativity electrostatic energy functional equilibrium exact Exc[p exchange energy exchange-correlation external potential formula Ghosh given gives gradient expansion grand canonical ensemble grand potential ground ground-state energy Gunnarsson Hamiltonian hardness Hartree-Fock Hohenberg-Kohn integral interaction kinetic energy Kohn Kohn-Sham equations Lett Levy Lieb local-density approximation Lundqvist minimization minimum molecular N-electron Nalewajski noninteracting number of electrons obtain orbitals P₁ parameter Parr particle Perdew Phys quantum r₁ r₂ reduced density Sham softness Sp(r spin theorem Thomas-Fermi theory total energy v-representable values variational principle Vee[P Veff(r wave function x₁ Y₁