Density Functional Theory
Current Trends and Applications
- 1st Edition, Volume 25 - November 1, 2025
- Imprint: Elsevier
- 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 provides a thorough and detailed explanation and overview of this important computational quantum mechanical modelling… Read more
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Request a sales quoteDensity Functional Theory: Current Trends and Applications provides a thorough and detailed explanation and overview of this important computational quantum mechanical modelling method and its applications. The book's chapters are structured to be easier to understand and more accessible to the target audience. Split into three distinct sections, it examines foundational knowledge surrounding DFT, covering key concepts such as the Thomas-Fermi model and Hohenberg-Kohn-Sham theory, exchange-correlation functionals, the advantages and disadvantages of DFT compared to MO theory, and other methods before exploring areas of future DFT development.
The second section then examines practical methods and approaches for DFT, looking at the types of density functionals such as LSDA, GGA and meta-GGA functionals, hybrid functionals, DFTB methods, dispersion corrected functionals, Time-Dependent DFT, and the Plane-wave approach. It also looks at relations between DFT and ab initio molecular dynamics and the QM/MM approach. The final section then focuses on applications and some useful case studies of use of DFT in different areas, whilst weighing up strengths and weaknesses in such applications.
- Provides a comprehensive and broad, yet detailed overview of theory, methods and practical applications of Density Functional Theory (DFT) geared chiefly towards theoretical (computational) and physical chemistry
- Meets the need for an up-to-date work focused more heavily on chemistry applications of DFT than most existing literature
- Designed to be more accessible to late undergraduate, graduate, and postdoc researchers getting to grips with DFT, where existing literature has mostly been quite impenetrable and very specific
- Incorporates case studies of practical applications of DFT and objectively weighs up the advantages and disadvantages and recent and future potential advances
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
Preface
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
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
- Edition: 1
- Volume: 25
- Published: November 1, 2025
- Imprint: Elsevier
- No. of pages: 576
- Language: English
- Paperback ISBN: 9780443189777
- eBook ISBN: 9780443189784
AK
Aleksey E. Kuznetsov
Aleksey E. Kuznetsov obtained his Ph.D. in Physical Chemistry at the Department of Chemistry and Biochemistry, Utah State University, USA in 2003, after three years of doctorate studies with a specialization in Computational/Theoretical Chemistry. He has been working in various subareas of this field of research since 2000. After several postdoctoral and visiting professor positions in Germany, the United States, and Brazil, Dr. Kuznetsov obtained a permanent faculty position at the Department of Chemistry, Universidad Técnica Federico Santa Maria, Santiago, Chile. He has been working there since 2019, focusing his research on the computational design of various complexes of porphyrins, including core-modified porphyrins, with nanoparticles, fullerenes, and graphenes, along with studies of transition metal complexes, organic compounds with pharmacological applications, and more.
Affiliations and expertise
Department of Chemistry, Universidad Técnica Federico Santa Maria, Valparaíso, Chile