Density Functional Theory

Current Trends and Applications Volume 25
Erscheinungsjahr 2025
ISBN: 978-0-443-18977-7
Verlag: Elsevier Science

Buch, Englisch, 434 Seiten, Format (B × H): 190 mm x 236 mm, Gewicht: 930 g

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.

Autoren/Hrsg.

Kuznetsov, Aleksey E

Fachgebiete

• Naturwissenschaften Chemie Physikalische Chemie

Inhaltsverzeichnis

1. Hybrid density functionals as the workhorse of density functional theory for solids
2. Density Functional Based Tight Binding
3. Time-Dependent DFT: development, future perspectives, applications
4. In silico biochemistry through a DFT and QM/MM-based computational microscope
5. Self-interaction-corrected density functional theory
6. DFT for reactivity studies/conceptual DFT: history, current state, and perspectives
7. Properties of Charge Transfer States Based on (TD-)DFT: Defying Accuracy
8. Paving the way to future lithium battery simulations with new DFTB parametrizations
9. Exploring the Role of Hydrogen Bonding in Drug Development: Insights from DFT Calculations
10. Probing enzymatic mechanisms with DFT and enhanced sampling methods
11. Applications of density functional theory to fragment-based calculations of large molecular systems
12. DFT in design of pharmacologically active compounds
13. Performance of DFT on open-shell species - Case studies from atmospheric chemical reactions
14. The oxides and their surfaces at the DFT level: achievements and challenges
15. DFT in design of anticorrosive compounds: current state, perspectives and approaches Conclusions: future goals to address
16. DFT on the materials design and understanding for energy conversion and storage: present state and further perspectives

Über Autor(innen)

Kuznetsov, Aleksey E
Aleksey E. Kuznetsov has been working at the Universidad Técnica Federico Santa Maria, Santiago, Chile, since 2019, where he is currently an Assistant Professor. His research focuses on the computational design of the various complexes of porphyrins, including core-modified porphyrins, with nanoparticles, fullerenes, and graphenes, as well as on the computational studies of metal-organic frameworks (MOFs) and Ru-containing complexes with pharmacological applications.