Roy A.K. (Ed.) Theoretical and Computational Developments in Modern Density Functional Theory

Nova Science Publishers, Inc., NY, USA, 2012. — 614 p. — 598 p. — ISBN10: 1619427796Modern day's electronic structure theory of molecules, solids, materials, biomolecules, etc., heavily depends on the astounding success of density functional theory (DFT). Ever since its inception, the theory has come a long way. Despite the fact that there are many disconcerting open questions yet to be answered, it has made a remarkable impact towards our understanding of increasingly larger and complex systems. This book presents some of the exciting, important, latest developments that took place in DFT, of late. The main focus lies on theoretical, computational and conceptual aspects including formalism, algorithm etc., with some applications.Density Functional Theory: From Fundamental Precepts to Nonlocal Exchange- Correlation Functionals
ChaptRecent Progress towards Improved Exchange-Correlation Density-Functionals
Constrained Optimized Effective Potential Approach for Excited States
Time Dependent Density Functional Theory of Core Electron Excitations: From Implementation to Applications
Time Dependent Density Functional Theory Calculations of Core Excited States
Density Functional Approach to Many-Electron Systems: The Local-Scaling-Transformation Formulation
Chapter 7 Electron Density Scaling - An Extension to Multi-component Density Functional Theory
A Symmetry Preserving Kohn-Sham Theory
Self-Interaction Correction in the Kohn-Sham Framework
Hohenberg-Kohn, Kohn-Sham, and Quantal Density Functional Theories in the Presence of a Magnetostatic Field
Xiao-Yin Pan and Viraht Sahni
The Construction of Kinetic Energy Functionals and the Linear Response Function
ChaptVariational Fitting in Auxiliary Density Functional Theory
Wavelets for Density-Functional Theory and Post-Density-Functional-Theory Calculationss
Time-Dependent Density Functional Theoretical Methods for Treatment of Many-Electron Molecular Systems in Intense Laser Fields
A Hierarchical Approach for the Dynamics of Na Clusters in Contact with an Ar Substrate
Atoms and Molecules in Strong Magnetic Fields
Chemical Reactivity and Biological Activity Criteria from DFT Parabolic Dependency E=E(N)
Effect of a Uniform Electric Field on Atomic and Molecular Systems
A Quantum Potential Based Density Functional Treatment of the Quantum Signature aof Classical Nonintegrability
Properties of Nanomaterials from First Principles Study
The Role of Metastable Anions in the Computation of the Acceptor Fukui Function
Kinetic-Energy/Fisher-Information Indicators of Chemical Bonds