Density Functional Theory
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...
Sábháilte in:
| Formáid: | Online |
|---|---|
| Teanga: | Béarla |
| Foilsithe / Cruthaithe: |
IntechOpen
2024
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| Ábhair: | |
| Rochtain ar líne: | ONIX_20240307_9781837688807_196 |
| Clibeanna: |
Níl clibeanna ann, Bí ar an gcéad duine le clib a chur leis an taifead seo!
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| _version_ | 1869525589436661760 |
|---|---|
| collection | Directory of Open Access Books |
| 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. |
| format | Online |
| id | doab-20.500.12854ir-135288 |
| institution | Directory of Open Access Books |
| language | eng |
| publishDate | 2024 |
| publishDateRange | 2024 |
| publishDateSort | 2024 |
| publisher | IntechOpen |
| publisherStr | IntechOpen |
| record_format | ojs |
| spelling | doab-20.500.12854ir-1352882024-04-05T12:30:35Z Density Functional Theory Haider, Sajjad Haider, Adnan Ud-Din Khan, Salah thema EDItEUR::P Mathematics and Science::PH Physics::PHF Materials / States of matter::PHFC Condensed matter physics (liquid state and solid state physics) 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. 2024-03-07T17:05:25Z 2024-03-07T17:05:25Z 2024 book ONIX_20240307_9781837688807_196 9781837688807 9781837688791 9781837688814 https://directory.doabooks.org/handle/20.500.12854/135288 eng image/jpeg n/a https://www.intechopen.com/books/12080 https://mts.intechopen.com/storage/books/12080/authors_book/authors_book.pdf IntechOpen IntechOpen 10.5772/intechopen.104137 10.5772/intechopen.104137 78a36484-2c0c-47cb-ad67-2b9f5cd4a8f6 9781837688807 9781837688791 9781837688814 IntechOpen 112 open access |
| spellingShingle | thema EDItEUR::P Mathematics and Science::PH Physics::PHF Materials / States of matter::PHFC Condensed matter physics (liquid state and solid state physics) Density Functional Theory |
| title | Density Functional Theory |
| title_full | Density Functional Theory |
| title_fullStr | Density Functional Theory |
| title_full_unstemmed | Density Functional Theory |
| title_short | Density Functional Theory |
| title_sort | density functional theory |
| topic | thema EDItEUR::P Mathematics and Science::PH Physics::PHF Materials / States of matter::PHFC Condensed matter physics (liquid state and solid state physics) |
| topic_facet | thema EDItEUR::P Mathematics and Science::PH Physics::PHF Materials / States of matter::PHFC Condensed matter physics (liquid state and solid state physics) |
| url | ONIX_20240307_9781837688807_196 |