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. |
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... electron density ρ(r) as the basic variable, instead of the wave function ψ(r1, S1, r2, s2, ... , rn, sn). The density ρ is just the threedimensional singleparticle density evinced in diffraction experiments and so readily visualized ...
... electron density ρ(r) as the basic variable, instead of the wave function ψ(r1, S1, r2, s2, ... , rn, sn). The density ρ is just the threedimensional singleparticle density evinced in diffraction experiments and so readily visualized ...
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... Electron density 1.6 HellmannFeynman theorems and virial theorem 2. Density matrices 2.1 Description of quantum states and the Dirac notation 2.2 Density operators 2.3 Reduced density matrices for fermion systems 2.4 Spinless density ...
... Electron density 1.6 HellmannFeynman theorems and virial theorem 2. Density matrices 2.1 Description of quantum states and the Dirac notation 2.2 Density operators 2.3 Reduced density matrices for fermion systems 2.4 Spinless density ...
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... effected by maximizing or, equivalently, by minimizing Circulant orbitals are important because they are orbitals that have equivalent mathematical and physical footing, each very close to the square root of the electron density per.
... effected by maximizing or, equivalently, by minimizing Circulant orbitals are important because they are orbitals that have equivalent mathematical and physical footing, each very close to the square root of the electron density per.
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... gives no energy lowering over the restricted HF method. But there are important cases in which energy lowering is found. For example, the UHF description of bond breaking in H2 gives the proper dissociation products, while. Electron ...
... gives no energy lowering over the restricted HF method. But there are important cases in which energy lowering is found. For example, the UHF description of bond breaking in H2 gives the proper dissociation products, while. Electron ...
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... Electron. density. In an electronic system, the number of electrons per unit volume in a given state is the electron density for that state. This quantity will be of great importance in this book; we designate it by ρ(r). Its formula in ...
... Electron. density. In an electronic system, the number of electrons per unit volume in a given state is the electron density for that state. This quantity will be of great importance in this book; we designate it by ρ(r). Its formula in ...
Contents
Densityfunctional theory | |
The chemical potential | |
Chemical potential derivatives | |
ThomasFermi and related models | |
Basic principles | |
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Common terms and phrases
Appendix atoms and molecules Bartolotti bond calculations Chapter Chem chemical potential components constrainedsearch convex coordinates correlation energy corresponding defined density density functional theory density matrix density operator densityfunctional theory determined Dreizler eigenstates eigenvalues electron density electronegativity electronic structure electronic systems electrostatic equilibrium exact exchange energy exchangecorrelation energy external potential Fermi Fock formula Gázquez Ghosh given gives gradient expansion grand canonical ensemble grand potential ground groundstate energy Gunnarsson Hamiltonian hardness Hartree–Fock integral interaction kinetic energy kineticenergy Kohn Kohn–Sham equations Lagrange multiplier Langreth Lett Levy Lieb localdensity approximation Lundqvist manyelectron systems method minimization molecular Nalewajski Nelectron noninteracting Nrepresentable number of electrons obtain orbitals parameter Parr particle Perdew Phys problem properties Quantum Chem quantum chemistry reduced density matrix representation secondorder selfinteraction Sham softness spin spindensity spinpolarized theorem ThomasFermi theory timedependent total energy values variational principle wave function Wigner