Density Functional Theory
Fundamental Theory, Key Methods, and Applications
- 1st Edition - November 1, 2024
- 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: Fundamental Theory, Key Methods, and Applications provides a thorough and detailed explanation and overview of this important computational quantum m… Read more
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Request a sales quoteDensity Functional Theory: Fundamental Theory, Key Methods, and Applications provides a thorough and detailed explanation and overview of this important computational quantum mechanical modeling 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
This book will be written for graduate and postgraduate level students and postdoctoral researchers chiefly studying in computational and physical chemistry who want to obtain an overview and understanding of density functional theory and its methods and applications, Graduate level students and postdoctoral researchers in physics and materials science as well as molecular and computational biologists will also find the book to be of use.
Part I: Foundational Knowledge
1. History of the DFT concept: inspiring ideas and development
2.DFT concept: Thomas-Fermi model and Hohenberg-Kohn-Sham theory, their comparisons and applicability
3. Exchange-correlation functionals: review, history, areas of applications
4. Novel and recently designed DFT functionals, their advantages and applications
5. Advantages and disadvantages of DFT compared to MO theory and other methods: scalability, ways to improve, areas of applications
6. Density matrix functional theory
7. Machine-learning of DFT functionals
8. Linear scaling of DFT methods
9. Future DFT development: theory, conceptual applications, computational improvement
Part II: Methods and Approaches
10. Local-spin density approximation: history, present state, applications
11. GGA, meta-GGA, and hybrid functionals: development, applications, perspectives
12. Semiempirical DFT: DFTB, parametrization, present state, and perspectives
13. Dispersion corrected functionals: development, future perspectives, applications
14. Time-Dependent DFT: development, future perspectives, applications
15. Plane-wave approach
16. Relations between DFT and ab initio molecular dynamics
17. Relations between DFT and QM/MM approach
19. DFT methods use and peculiarities for vibrational (phonons) calculations
20. DFT methods use and peculiarities for transition state search
21. DFT methods use and peculiarities for various spectral properties investigations
22. DFT methods use and peculiarities for study of different spin-states
23. DFT methods use and peculiarities for chemical reactions studies
24. DFT methods use and peculiarities for solid-state studies
Part III: Applications and Case Studies
25. Areas of good and poor performance of DFT: various multiplicities, weak interactions, loosely bound electrons, structures, chemical bonding
26. DFT in studies of complexes/systems with hydrogen bonding: history, present state, and perspectives, functionals used, ways to improve the performance
27. DFT in studies of complexes/systems with dispersion interactions: history, present state, and perspectives – complexes of graphene etc., functionals used, ways to improve the performance
28. DFT for reactivity studies/conceptual DFT: history, current state, and perspectives
29. DFT in design of pharmacologically active compounds: organic compounds, organometallic compounds, approaches used, perspectives and improvement routes
30. DFT applications in transition metal studies: history, present state, perspectives, functionals employed, issues and the ways to overcome them
31. DFT for design of compounds for alternative/sustainable energetics: history, present state, approach used and perspectives
32. DFT in design of anticorrosive compounds: current state, perspectives, approaches
33. DFT in engineering of crystals and related systems
34. DFT in design of semiconductors and oxides
35. DFT in catalysis studies: history, current situation, future, approaches used, problems and ways to overcome them
36. DFT in design of solid-state catalysts
37. DFT in studies of biologically relevant systems: history, present state, restrictions and problems encountered, future perspectives
38. DFT methods for large systems
1. History of the DFT concept: inspiring ideas and development
2.DFT concept: Thomas-Fermi model and Hohenberg-Kohn-Sham theory, their comparisons and applicability
3. Exchange-correlation functionals: review, history, areas of applications
4. Novel and recently designed DFT functionals, their advantages and applications
5. Advantages and disadvantages of DFT compared to MO theory and other methods: scalability, ways to improve, areas of applications
6. Density matrix functional theory
7. Machine-learning of DFT functionals
8. Linear scaling of DFT methods
9. Future DFT development: theory, conceptual applications, computational improvement
Part II: Methods and Approaches
10. Local-spin density approximation: history, present state, applications
11. GGA, meta-GGA, and hybrid functionals: development, applications, perspectives
12. Semiempirical DFT: DFTB, parametrization, present state, and perspectives
13. Dispersion corrected functionals: development, future perspectives, applications
14. Time-Dependent DFT: development, future perspectives, applications
15. Plane-wave approach
16. Relations between DFT and ab initio molecular dynamics
17. Relations between DFT and QM/MM approach
19. DFT methods use and peculiarities for vibrational (phonons) calculations
20. DFT methods use and peculiarities for transition state search
21. DFT methods use and peculiarities for various spectral properties investigations
22. DFT methods use and peculiarities for study of different spin-states
23. DFT methods use and peculiarities for chemical reactions studies
24. DFT methods use and peculiarities for solid-state studies
Part III: Applications and Case Studies
25. Areas of good and poor performance of DFT: various multiplicities, weak interactions, loosely bound electrons, structures, chemical bonding
26. DFT in studies of complexes/systems with hydrogen bonding: history, present state, and perspectives, functionals used, ways to improve the performance
27. DFT in studies of complexes/systems with dispersion interactions: history, present state, and perspectives – complexes of graphene etc., functionals used, ways to improve the performance
28. DFT for reactivity studies/conceptual DFT: history, current state, and perspectives
29. DFT in design of pharmacologically active compounds: organic compounds, organometallic compounds, approaches used, perspectives and improvement routes
30. DFT applications in transition metal studies: history, present state, perspectives, functionals employed, issues and the ways to overcome them
31. DFT for design of compounds for alternative/sustainable energetics: history, present state, approach used and perspectives
32. DFT in design of anticorrosive compounds: current state, perspectives, approaches
33. DFT in engineering of crystals and related systems
34. DFT in design of semiconductors and oxides
35. DFT in catalysis studies: history, current situation, future, approaches used, problems and ways to overcome them
36. DFT in design of solid-state catalysts
37. DFT in studies of biologically relevant systems: history, present state, restrictions and problems encountered, future perspectives
38. DFT methods for large systems
- No. of pages: 576
- Language: English
- Edition: 1
- Published: November 1, 2024
- Imprint: Elsevier Science
- Paperback ISBN: 9780443189777
AE
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