Quantal Density Functional Theory II: Approximation Methods and ApplicationsIn my original proposal to Springer for a book on Quantal Density Functional Theory, I had envisaged one that was as complete in its presentation as possible, describing the basic theory as well as the approximation methods and a host of applications. However,after workingon the bookforabout ?ve years, I realizedthat the goal was too ambitious, and that I would be writing for another ?ve years for it to be achieved. Fortunately,there was a natural breakin the material, and I proposed to my editor, Dr. Claus Ascheron, that we split the book into two components: the ?rst on the basic theoretical framework, and the second on approximation methods and applications. Dr. Ascheron consented, and I am thankful to him for agreeing to do so. Hence, we published Quantal Density Functional Theory in 2004, and are now publishing Quantal Density Functional Theory II: Approximation Methods and Applications. One signi?cant advantage of this, as it turns out, is that I have been able to incorporate in each volume the most recent understandings available. This volume, like the earlier one, is aimed at advanced undergraduates in physics and chemistry, graduate students and researchers in the ?eld. It is written in the same pedagogical style with details of all proofs and numerous ?gures provided to explain the physics. The book is independent of the ?rst volume and stands on its own. However, proofs given in the ?rst volume are not repeated here. |
Contents
| 1 | |
4 | 31 |
Effective Field Feff r and ElectronInteraction | 47 |
5 | 71 |
rr0 Holes | 78 |
Application of QDFT to the MetalVacuum Interface | 121 |
8 | 141 |
r Near the Nucleus | 148 |
Application of the MultiComponent | 263 |
Application of the QDFT Fully Correlated | 275 |
r Pauli Ex | 281 |
Application of the QDFT Fully Correlated | 289 |
LowestOrder CorrelationKinetic Potential | 341 |
Potential Energy vs x in the Classically Forbidden Region | 350 |
ManyBody and Pseudo MøllerPlesset Perturbation | 355 |
Epilogue | 373 |
Other editions - View all
Quantal Density Functional Theory II: Approximation Methods and Applications Viraht Sahni No preview available - 2014 |
Quantal Density Functional Theory II: Approximation Methods and Applications Viraht Sahni No preview available - 2009 |
Common terms and phrases
accurate application asymptotic structure atom calculations Chap charge Chem component consequence conservative considered Correlation-Kinetic effects corresponding Coulomb correlations Coulomb hole decays defined density Density Functional Theory derived described determined differential equation effective potential energy electron correlations electron position employing energy function equation equivalent evident excited expectation expression fact Fermi hole field follows fully given ground Hamiltonian Hartree Hartree–Fock theory Hence highest occupied eigenvalue hole charge integral interacting system ionization potential kinetic energy leads mapping metal negative Note nucleus obtained operator orbitals perturbation Phys physical plotted positron potential energy principle properties proved Q-DFT Pauli Approximation QDFT HF quantal source quantum quantum mechanics radial representative respectively Sahni Sect self-consistent shell single Slater determinant spherically symmetric surface Table theorem tion total energy transformation values vanishes wave function Wx.r