Density Functional Theory
Current Trends and Applications
- 1st Edition, Volume 25 - November 1, 2025
- Editor: Aleksey E. Kuznetsov
- Language: English
- Paperback ISBN:9 7 8 - 0 - 4 4 3 - 1 8 9 7 7 - 7
- eBook ISBN:9 7 8 - 0 - 4 4 3 - 1 8 9 7 8 - 4
Density Functional Theory: Current Trends and Applications first examines the foundational knowledge surrounding DFT, examining some of its key concepts, such as the Thomas–Fe… Read more
Purchase options
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.
- Provides a thorough and detailed explanation and overview of an important computational quantum mechanical modeling approach and its applications in chemistry
- Incorporates case studies of the practical applications of DFT and objectively weighs up its advantages and disadvantages and the recent and future potential advances
- Up to date volume focused more heavily on the chemistry applications of DFT than most existing available literature
Graduate and postgraduate level students and postdoctoral researchers chiefly studying in computational and physical chemistry, and graduate level students and postdoctoral researchers in physics and materials science as well as molecular and computational biologists
1. Hybrid density functionals as the workhorse of density functional theory for solids
Lucian Constantin and Subrate Jana
2. Density Functional Based Tight Binding
Andrés Ignacio Bertoni
3. Time-Dependent DFT: development, future perspectives, applications
Cheol Choi
4. In silico biochemistry through a DFT and QM/MM-based computational microscope
Elise Dumont and Antonio Monari
5. Self-interaction-corrected density functional theory
Rajendra Zope and Yoh Yamamoto
6. DFT for reactivity studies/conceptual DFT: history, current state, and perspectives
Pratim Kumar Chattaraj
7. Properties of Charge Transfer States Based on (TD-)DFT: Defying Accuracy
Pedro Caridade, Amilcar Duque-Prata and Carlos Serpa
8. Paving the way to future lithium battery simulations with new DFTB parametrizations
Sergio Alexis Paz, María Belén Oviedo, Francisco Fernandez, Manuel Otero, Andrés Ruderman and Ezequiel Leiva
9. Exploring the Role of Hydrogen Bonding in Drug Development: Insights from DFT Calculations
Feng Wang
10. Probing enzymatic mechanisms with DFT and enhanced sampling methods
Felippe Colombari and Mariana Abrahão Bueno Morais
11. Applications of density functional theory to fragment-based calculations of large molecular systems
Dmitri G. Fedorov
12. DFT in design of pharmacologically active compounds
Tuhin Pradhan
13. Performance of DFT on open-shell species - Case studies from atmospheric chemical reactions
Kittusamy Senthilkumar and Sandhiya Lakshmanan
14. The oxides and their surfaces at the DFT level: achievements and challenges
Sergio Tosoni
15. DFT in design of anticorrosive compounds: current state, perspectives and approaches Conclusions: future goals to address
Anadebe Valentine Chikaodili, Eno Ebenso, Vitalis Ikenna Chukwuike, Ashakiran Maibam, Ravichandar Ravichandar and Rakesh Chandra Barik
16. DFT on the materials design and understanding for energy conversion and storage: present state and further perspectives
Jesús Muñiz Jr., O. Castro-Ocampo, T.G. Díaz-Rodríguez, Jojhar E. Pascoe-Sussoni, Cornelio Delesma and Christian A. Celaya
Lucian Constantin and Subrate Jana
2. Density Functional Based Tight Binding
Andrés Ignacio Bertoni
3. Time-Dependent DFT: development, future perspectives, applications
Cheol Choi
4. In silico biochemistry through a DFT and QM/MM-based computational microscope
Elise Dumont and Antonio Monari
5. Self-interaction-corrected density functional theory
Rajendra Zope and Yoh Yamamoto
6. DFT for reactivity studies/conceptual DFT: history, current state, and perspectives
Pratim Kumar Chattaraj
7. Properties of Charge Transfer States Based on (TD-)DFT: Defying Accuracy
Pedro Caridade, Amilcar Duque-Prata and Carlos Serpa
8. Paving the way to future lithium battery simulations with new DFTB parametrizations
Sergio Alexis Paz, María Belén Oviedo, Francisco Fernandez, Manuel Otero, Andrés Ruderman and Ezequiel Leiva
9. Exploring the Role of Hydrogen Bonding in Drug Development: Insights from DFT Calculations
Feng Wang
10. Probing enzymatic mechanisms with DFT and enhanced sampling methods
Felippe Colombari and Mariana Abrahão Bueno Morais
11. Applications of density functional theory to fragment-based calculations of large molecular systems
Dmitri G. Fedorov
12. DFT in design of pharmacologically active compounds
Tuhin Pradhan
13. Performance of DFT on open-shell species - Case studies from atmospheric chemical reactions
Kittusamy Senthilkumar and Sandhiya Lakshmanan
14. The oxides and their surfaces at the DFT level: achievements and challenges
Sergio Tosoni
15. DFT in design of anticorrosive compounds: current state, perspectives and approaches Conclusions: future goals to address
Anadebe Valentine Chikaodili, Eno Ebenso, Vitalis Ikenna Chukwuike, Ashakiran Maibam, Ravichandar Ravichandar and Rakesh Chandra Barik
16. DFT on the materials design and understanding for energy conversion and storage: present state and further perspectives
Jesús Muñiz Jr., O. Castro-Ocampo, T.G. Díaz-Rodríguez, Jojhar E. Pascoe-Sussoni, Cornelio Delesma and Christian A. Celaya
- Edition: 1
- Volume: 25
- Published: November 1, 2025
- Language: English
AK
Aleksey E. Kuznetsov
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.
Affiliations and expertise
Department of Chemistry, Universidad Técnica Federico Santa Maria, Valparaíso, Chile