Density Functional Theory New Perspectives and Applications
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...
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| Other Authors: | , |
| Format: | eBook |
| Language: | English |
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IntechOpen
2024
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| Online Access: | |
| Collection: | Directory of Open Access Books - Collection details see MPG.ReNa |
| Summary: | 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. |
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| Item Description: | Creative Commons (cc), https://creativecommons.org/licenses/by/3.0/ |
| Physical Description: | 1 electronic resource (112 p.) |
| ISBN: | 9781837688791 intechopen.104137 9781837688807 9781837688814 |