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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... Timedependent phenomena are discussed, as are excited states and systems at finite ambient temperature. We attempt to be fairly rigorous without emphasizing rigor, and we try to be fairly complete as regards basic principles without ...
... Timedependent phenomena are discussed, as are excited states and systems at finite ambient temperature. We attempt to be fairly rigorous without emphasizing rigor, and we try to be fairly complete as regards basic principles without ...
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... Timedependent systems 9.4 Dynamic linear response 9.5 Densitymatrixfunctional theory 9.6 Nonelectronic and multicomponent systems 10. Aspects of atoms and molecules 10.1 Remarks on the problem of chemical binding 10.2 Interatomic forces ...
... Timedependent systems 9.4 Dynamic linear response 9.5 Densitymatrixfunctional theory 9.6 Nonelectronic and multicomponent systems 10. Aspects of atoms and molecules 10.1 Remarks on the problem of chemical binding 10.2 Interatomic forces ...
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... time. In most cases, however, one is concerned with atoms and molecules without timedependent interactions, so we may focus on the timeindependent Schrödinger equation. For an isolated Nelectron atomic or molecular system in the ...
... time. In most cases, however, one is concerned with atoms and molecules without timedependent interactions, so we may focus on the timeindependent Schrödinger equation. For an isolated Nelectron atomic or molecular system in the ...
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... timedependent purestate density operators and ensemble density operators . From the timedependent Schrödinger equation, we find so that where the brackets denote the commutator. More generally,
... timedependent purestate density operators and ensemble density operators . From the timedependent Schrödinger equation, we find so that where the brackets denote the commutator. More generally,
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... time. Therefore, from (2.2.17) Accordingly, Ĥ and can share the same eigenvectors. 2.3. Reduced. density. matrices. for ... depend on spin. Similarly, operators corresponding to other physical observables are of oneelectron or twoelectron ...
... time. Therefore, from (2.2.17) Accordingly, Ĥ and can share the same eigenvectors. 2.3. Reduced. density. matrices. for ... depend on spin. Similarly, operators corresponding to other physical observables are of oneelectron or twoelectron ...
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