Density Functional Theory: Current Trends and Applications first examines the foundational knowledge surrounding DFT, examining some of its key concepts, such as the Thomas–Fermi model and the Hohenberg–Kohn–Sham theory; looking at the wealth of exchange–correlation functionals; and the advantages and disadvantages of DFT compared to the MO (molecular orbital ) theory and other methods, before exploring the areas of future DFT development. The second section then examines the practical methods and approaches for DFT, looking at the types of density functionals, such as LSDA (local spin-density approximation), GGA (generalized gradient approximation), and meta-GGA functionals; hybrid functionals; DFTB (density functional tight binding) methods; dispersion-corrected functionals; time-dependent DFT; and the plane-wave approach. It also looks at the relationships between DFT and ab initio molecular dynamics and the QM/MM (quantum mechanics/molecular mechanics) approach.
This book is designed for graduate- and postgraduate-level students and postdoctoral researchers principally studying computational and physical chemistry, who want to obtain an up-to-date overview and understanding of density functional and its applications.
1. 1 Introduction to tight binding (TB) - p. 23 2. 2 Density Functional Tight Binding (DFTB) - p. 60 3. 3 How to get started with DFTB - p. 80 4. Chapter 3. Time-dependent DFT: Development of MRSF-TDDFT, applications, and future perspectives - p. 91 5. Chapter 4. In silico biochemistry through a DFT and QM/MM-based computational microscope - p. 113 6. Chapter 5. Density functional calculations without self-interaction error - p. 143 7. Chapter 6. DFT for reactivity studies/conceptual DFT: History, current state, and perspectives - p. 171 8. Section II Applications and case studies - p. P2 9. Chapter 7. Properties of charge-transfer states based on (TD-)DFT: Defying accuracy - p. 193 10. 1 Introduction - p. 193 11. 2 Theoretical framework - p. 195 12. 3 Harmonic vibrational energies and IR spectra simulations - p. 201 13. 4 Excited states - p. 208 14. 5 Exploring TD-DFT calculations - p. 218 15. 6 Future developments - p. 226 16. Chapter 8. Paving the way to future lithium battery simulations with new DFTB parametrizations - p. 239 17. Chapter 9. Exploring the role of hydrogen bonding in biomolecules and drugs: Insights from DFT calculations - p. 263 18. Chapter 10. Probing enzymatic mechanisms with Density Functional Theory and enhanced sampling methods - p. 291 19. Chapter 11. Applications of density functional theory to fragment-based calculations of large molecular systems - p. 303 20. Chapter 12. DFT in design of pharmacologically active compounds - p. 321 21. Chapter 13. Performance of DFT on open-shell species – case studies from atmospheric chemical reactions - p. 333 22. Chapter 14. The oxides and their surfaces at the DFT level: Achievements and challenges - p. 349 23. Chapter 15. Density functional theory (DFT) in design of anticorrosive compounds: Current trends, perspectives, and approaches - p. 369 24. Chapter 16. DFT on the material design and understanding for energy conversion and storage: Present state and further perspectives - p. 391 25. Index - p. 413
Density Functional Theory: Current Trends and Applications first examines the foundational knowledge surrounding DFT, examining some of its key concepts, such as the Thomas–Fermi model and the Hohenberg–Kohn–Sham theory; looking at the wealth of exchange–correlation functionals; and the advantages and disadvantages of DFT compared to the MO (molecular orbital ) theory and other methods, before exploring the areas of future DFT development. The second section then examines the practical methods and approaches for DFT, looking at the types of density functionals, such as LSDA (local spin-density approximation), GGA (generalized gradient approximation), and meta-GGA functionals; hybrid functionals; DFTB (density functional tight binding) methods; dispersion-corrected functionals; time-dependent DFT; and the plane-wave approach. It also looks at the relationships between DFT and ab initio molecular dynamics and the QM/MM (quantum mechanics/molecular mechanics) approach.
This book is designed for graduate- and postgraduate-level students and postdoctoral researchers principally studying computational and physical chemistry, who want to obtain an up-to-date overview and understanding of density functional and its applications.
1. 1 Introduction to tight binding (TB) - p. 23 2. 2 Density Functional Tight Binding (DFTB) - p. 60 3. 3 How to get started with DFTB - p. 80 4. Chapter 3. Time-dependent DFT: Development of MRSF-TDDFT, applications, and future perspectives - p. 91 5. Chapter 4. In silico biochemistry through a DFT and QM/MM-based computational microscope - p. 113 6. Chapter 5. Density functional calculations without self-interaction error - p. 143 7. Chapter 6. DFT for reactivity studies/conceptual DFT: History, current state, and perspectives - p. 171 8. Section II Applications and case studies - p. P2 9. Chapter 7. Properties of charge-transfer states based on (TD-)DFT: Defying accuracy - p. 193 10. 1 Introduction - p. 193 11. 2 Theoretical framework - p. 195 12. 3 Harmonic vibrational energies and IR spectra simulations - p. 201 13. 4 Excited states - p. 208 14. 5 Exploring TD-DFT calculations - p. 218 15. 6 Future developments - p. 226 16. Chapter 8. Paving the way to future lithium battery simulations with new DFTB parametrizations - p. 239 17. Chapter 9. Exploring the role of hydrogen bonding in biomolecules and drugs: Insights from DFT calculations - p. 263 18. Chapter 10. Probing enzymatic mechanisms with Density Functional Theory and enhanced sampling methods - p. 291 19. Chapter 11. Applications of density functional theory to fragment-based calculations of large molecular systems - p. 303 20. Chapter 12. DFT in design of pharmacologically active compounds - p. 321 21. Chapter 13. Performance of DFT on open-shell species – case studies from atmospheric chemical reactions - p. 333 22. Chapter 14. The oxides and their surfaces at the DFT level: Achievements and challenges - p. 349 23. Chapter 15. Density functional theory (DFT) in design of anticorrosive compounds: Current trends, perspectives, and approaches - p. 369 24. Chapter 16. DFT on the material design and understanding for energy conversion and storage: Present state and further perspectives - p. 391 25. Index - p. 413
