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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Byron Graves. Cover Title Page Dedication Chapter 1: March 10 Chapter 2: July 11 Chapter 3: July 11 Chapter 4: July 12 Chapter 5: August 1 Chapter 6: August 25 Chapter 7: August 25 Chapter 8: August 25 Chapter 9: August 26 Chapter 10: ...
Byron Graves. Cover Title Page Dedication Chapter 1: March 10 Chapter 2: July 11 Chapter 3: July 11 Chapter 4: July 12 Chapter 5: August 1 Chapter 6: August 25 Chapter 7: August 25 Chapter 8: August 25 Chapter 9: August 26 Chapter 10: ...
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... Chapter of A K E , Box 110 , Brunswick , Me . Xi Chapter of A K E , A K E House , Waterville , Me . Sigma Chapter of △ K E , Box 464 , Amherst , Mass . Gamma Chapter of A K E , Vanderbilt University , Nashville , Tenn . Psi Chapter of ...
... Chapter of A K E , Box 110 , Brunswick , Me . Xi Chapter of A K E , A K E House , Waterville , Me . Sigma Chapter of △ K E , Box 464 , Amherst , Mass . Gamma Chapter of A K E , Vanderbilt University , Nashville , Tenn . Psi Chapter of ...
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... Chapters 37-50 The Twelve Sons of Jacob Table of Contents Scripture Page Genesis Chapter 37 Genesis Chapter 38 Genesis Chapters 39, 40, 41 Genesis Chapters 42&43 Genesis Chapters 44&45 Genesis Chapters 46&47 Genesis Chapter 48 Genesis ...
... Chapters 37-50 The Twelve Sons of Jacob Table of Contents Scripture Page Genesis Chapter 37 Genesis Chapter 38 Genesis Chapters 39, 40, 41 Genesis Chapters 42&43 Genesis Chapters 44&45 Genesis Chapters 46&47 Genesis Chapter 48 Genesis ...
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Adrian Gilbert. CONTENTS CHAPTER 1 Two Royal Weddings CHAPTER 2TheCinderella Princess CHAPTER 3 Funeral for a Princess CHAPTER 4 Arthur, King of Glamorgan and Gwent CHAPTER 14 23 5The 9Old The The The The The The 31The 32 The Lady ...
Adrian Gilbert. CONTENTS CHAPTER 1 Two Royal Weddings CHAPTER 2TheCinderella Princess CHAPTER 3 Funeral for a Princess CHAPTER 4 Arthur, King of Glamorgan and Gwent CHAPTER 14 23 5The 9Old The The The The The The 31The 32 The Lady ...
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... Chapter 3G3 . PLANETABLE OPERATION Instructions in the basic techniques of planetable surveys , including the adjustment and maintenance of equipment . Part 3H . Chapter 3H1 . FIELD MAPPING AND COMPLETION SURVEYS Instructions for ...
... Chapter 3G3 . PLANETABLE OPERATION Instructions in the basic techniques of planetable surveys , including the adjustment and maintenance of equipment . Part 3H . Chapter 3H1 . FIELD MAPPING AND COMPLETION SURVEYS Instructions for ...
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