Theoretical and computational developments in modern density functional theory
著者
書誌事項
Theoretical and computational developments in modern density functional theory
（Physics research and technology）
Nova Science Publishers, c2012
- : hardcover
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注記
Includes bibliographical references and index
内容説明・目次
内容説明
Modern 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.
目次
- Preface
- Density Functional Theory: From Fundamental Precepts to Nonlocal Correlation Functionals
- Recent 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 Implementations to Applications
- Time Dependent Density Functional Theory Calculations of Core Excited States
- Density Functional Approach to Many-Electron Systems: The Local-Scaling Transformation Formulation
- Electron Density Scaling-An Extension to Multicomponent Density Functional Theory
- A Symmetry Preserving Kohn-Sham Theory
- Self-Interaction Correction in the Kohn-Sham Framework.
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