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 95
Page vii
... Electron density 14 1.6 Hellmann - Feynman theorems and virial theorem 16 2. Density matrices 20 2.1 Description of ... N - representability of reduced density matrices 2.7 Statistical mechanics 3. Density - functional theory 40 44 47 3.1 The ...
... Electron density 14 1.6 Hellmann - Feynman theorems and virial theorem 16 2. Density matrices 20 2.1 Description of ... N - representability of reduced density matrices 2.7 Statistical mechanics 3. Density - functional theory 40 44 47 3.1 The ...
Page 3
Sorry, this page's content is restricted.
Sorry, this page's content is restricted.
Page 4
Sorry, this page's content is restricted.
Sorry, this page's content is restricted.
Page 5
Sorry, this page's content is restricted.
Sorry, this page's content is restricted.
Page 7
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