
Density Functional Theory
New Perspectives and Applications
IntechOpen (Publisher)
Published on 24. January 2024
Book
Hardback
112 pages
978-1-83768-879-1 (ISBN)
Description
This book presents a comprehensive overview of density functional theory (DFT), from its basics to its practical application and implementation. It also discusses the breakthroughs in the field and the complete integration of physical and chemical aspects. It examines both orbital and time-dependent functions along with their variations according to semiquantitative analysis. The book also discusses analytical and computational techniques and principles, considering the classical and quantum approaches. Also covered are important topics such as HOMO (highest occupied molecular orbital), LUMO (lowest unoccupied molecular orbital), MEP (minimum energy paths), KS-DFT (Kohn-Sham density functional theory), UHFD (Unrestricted Hartree-Fock-Dirac), and Gaussian methods.
More details
Language
English
Place of publication
London
United Kingdom
Target group
Professional and scholarly
Dimensions
Height: 260 mm
Width: 183 mm
Thickness: 13 mm
Weight
449 gr
ISBN-13
978-1-83768-879-1 (9781837688791)
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Schweitzer Classification