Preface

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Overview of Quantum Mechanics

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Historical Development of DFT

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Basic Principles of DFT

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Fundamentals of Density Functional Theory (DFT)

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Fundamentals of Quantum Chemistry

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Atomic Structure and Electronic Configuration

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Molecular Orbital Theory

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Chemical Bonding

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Mathematics and Formalism in DFT

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Mathematical Basis of DFT

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Formalism and Equations in DFT

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Approximations in DFT

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Computational Methods in DFT

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Numerical Techniques

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Basis Sets and Pseudopotentials

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Plane-Wave Basis Sets

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Ultrasoft Pseudopotentials

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Choosing Basis Sets and Pseudopotentials

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Software Packages for DFT

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Applications of DFT

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Structural Optimization

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Electronic Properties

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Chemical Reactions and Dynamics

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Advanced Topics in DFT

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Time-Dependent DFT (TDDFT)

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Relativistic Effects in DFT

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DFT for Strongly Correlated Systems

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DFT in Materials Science

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Electronic Structure of Solids

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DFT Applications in Nanomaterials

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DFT in Surface Science

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Environmental Applications of DFT

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DFT in Catalysis

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Environmental Impact Assessments

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DFT in Gas Adsorption Studies

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Emerging Trends and Future Perspectives

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Machine Learning in DFT

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Advancements in DFT Methods

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Interdisciplinary Applications

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Appendix

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Useful Constants

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Computational Tools and Resources

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