Density Functional Theory Calculations
This book is a contribution to the fast and broad Density Functional Theory (DFT) applications of the last few years. Since 2000, the DFT has grown exponentially in several computational areas because of its versatility and reliability to calculate energy from electronic density. The fast DFT’s calc...
Enregistré dans:
| Format: | Online |
|---|---|
| Langue: | anglais |
| Publié: |
IntechOpen
2021
|
| Sujets: | |
| Accès en ligne: | ONIX_20210420_9781838810832_3206 |
| Tags: |
Pas de tags, Soyez le premier à ajouter un tag!
|
| _version_ | 1869529019282620416 |
|---|---|
| collection | Directory of Open Access Books |
| description | This book is a contribution to the fast and broad Density Functional Theory (DFT) applications of the last few years. Since 2000, the DFT has grown exponentially in several computational areas because of its versatility and reliability to calculate energy from electronic density. The fast DFT’s calculations show how scientists develop more codes focused to simulate molecular and material properties reaching better conclusions than with previous theories. More powerful computers and lower computational costs have certainly assisted the increased growth of interest in this theory. Each chapter presents a specific subject contributing to a vision of the great potential of the quantum/DFT simulations in high pressure, chemical reactivity, ionic liquid, chemoinformatic, molecular docking, and non-equilibrium state. |
| format | Online |
| id | doab-20.500.12854ir-67846 |
| institution | Directory of Open Access Books |
| language | eng |
| publishDate | 2021 |
| publishDateRange | 2021 |
| publishDateSort | 2021 |
| publisher | IntechOpen |
| publisherStr | IntechOpen |
| record_format | ojs |
| spelling | doab-20.500.12854ir-678462024-04-05T12:32:34Z Density Functional Theory Calculations Ricardo De Lazaro, Sergio Henrique Da Silveira Lacerda, Luis Augusto Pontes Ribeiro, Renan Condensed matter physics (liquid state & solid state physics) 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 is a contribution to the fast and broad Density Functional Theory (DFT) applications of the last few years. Since 2000, the DFT has grown exponentially in several computational areas because of its versatility and reliability to calculate energy from electronic density. The fast DFT’s calculations show how scientists develop more codes focused to simulate molecular and material properties reaching better conclusions than with previous theories. More powerful computers and lower computational costs have certainly assisted the increased growth of interest in this theory. Each chapter presents a specific subject contributing to a vision of the great potential of the quantum/DFT simulations in high pressure, chemical reactivity, ionic liquid, chemoinformatic, molecular docking, and non-equilibrium state. 2021-04-20T16:27:56Z 2021-04-20T16:27:56Z 2021 book ONIX_20210420_9781838810832_3206 9781838810832 9781838810825 9781838810849 https://directory.doabooks.org/handle/20.500.12854/67846 eng image/jpeg n/a https://www.intechopen.com/books https://mts.intechopen.com/storage/books/8447/authors_book/authors_book.pdf IntechOpen IntechOpen 10.5772/intechopen.78820 10.5772/intechopen.78820 78a36484-2c0c-47cb-ad67-2b9f5cd4a8f6 9781838810832 9781838810825 9781838810849 IntechOpen 118 open access |
| spellingShingle | Condensed matter physics (liquid state & solid state physics) 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 Calculations |
| title | Density Functional Theory Calculations |
| title_full | Density Functional Theory Calculations |
| title_fullStr | Density Functional Theory Calculations |
| title_full_unstemmed | Density Functional Theory Calculations |
| title_short | Density Functional Theory Calculations |
| title_sort | density functional theory calculations |
| topic | Condensed matter physics (liquid state & solid state physics) 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 | Condensed matter physics (liquid state & solid state physics) 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_20210420_9781838810832_3206 |