Density Functional Theory
Current Trends and Applications
Series: Theoretical and Computational Chemistry; 25;
- Publisher's listprice EUR 195.00
-
82 309 Ft (78 390 Ft + 5% VAT)
The price is estimated because at the time of ordering we do not know what conversion rates will apply to HUF / product currency when the book arrives. In case HUF is weaker, the price increases slightly, in case HUF is stronger, the price goes lower slightly.
- Discount 10% (cc. 8 231 Ft off)
- Discounted price 74 079 Ft (70 551 Ft + 5% VAT)
Subcribe now and take benefit of a favourable price.
Subscribe
82 309 Ft
Availability
Not yet published.
Why don't you give exact delivery time?
Delivery time is estimated on our previous experiences. We give estimations only, because we order from outside Hungary, and the delivery time mainly depends on how quickly the publisher supplies the book. Faster or slower deliveries both happen, but we do our best to supply as quickly as possible.
Product details:
- Publisher Elsevier Science
- Date of Publication 1 November 2025
- ISBN 9780443189777
- Binding Paperback
- No. of pages576 pages
- Size 235x191 mm
- Language English 700
Categories
Long description:
Density Functional Theory: Fundamental Theory, Key Methods, 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.
Table of Contents:
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
