Quantal Density Functional Theory II Approximation Methods and Applications /

• Κύριος συγγραφέας: Sahni, Viraht (Συγγραφέας)
• Συγγραφή απο Οργανισμό/Αρχή: SpringerLink (Online service)
• Μορφή: Ηλεκτρονική πηγή Ηλ. βιβλίο
• Γλώσσα: English
• Έκδοση: Berlin, Heidelberg : Springer Berlin Heidelberg, 2009.
• Θέματα: Physics.; Chemometrics.; Materials > Surfaces.; Thin films.; Theoretical, Mathematical and Computational Physics.; Math. Applications in Chemistry.; Surfaces and Interfaces, Thin Films.

This book is on approximation methods and applications of Quantal Density Functional Theory (QDFT), a new local effective-potential-energy theory of electronic structure. What distinguishes the theory from traditional density functional theory is that the electron correlations due to the Pauli exclu...

Πίνακας περιεχομένων:

• Schr#x00F6;dinger Theory from a #x201C;Newtonian#x201D; Perspective
• Quantal Density Functional Theory
• New Perspectives on Hohenberg#x2013;Kohn#x2013;Sham Density Functional Theory
• Nonuniqueness of the Effective Potential Energy and Wave Function in Quantal Density Functional Theory
• Approximations Within Quantal Density Functional Theory
• Analytical Asymptotic Structure in the Classically Forbidden Region of Atoms
• Analytical Asymptotic Structure At and Near the Nucleus of Atoms
• Application of the Q-DFT Hartree Uncorrelated Approximation to Atoms
• Application of the Q-DFT Pauli Correlated Approximation to Atoms and Negative Ions
• Quantal Density Functional Theory of the Density Amplitude: Application to Atoms
• Application of the Irrotational Component Approximation to Nonspherical Density Atoms
• Application of Q-DFT to Atoms in Excited States
• Application of the Multi-Component Q-DFT Pauli Approximation to the Anion#x2013;Positron Complex: Energies, Positron and Positronium Affinities
• Application of the Q-DFT Fully Correlated Approximation to the Helium Atom
• Application of the Q-DFT Fully Correlated Approximation to the Hydrogen Molecule
• Application of Q-DFT to the Metal#x2013;Vacuum Interface
• Many-Body and Pseudo M#x00F8;ller-Plesset Perturbation Theory within Quantal Density Functional Theory
• Epilogue.