DFTB for studying chemical systems
dc.contributor.advisor | van Erp Titus Sebastian | |
dc.contributor.author | ||
dc.date.accessioned | 2022-07-02T17:22:13Z | |
dc.date.available | 2022-07-02T17:22:13Z | |
dc.date.issued | 2022 | |
dc.identifier | no.ntnu:inspera:106166281:49554284 | |
dc.identifier.uri | https://hdl.handle.net/11250/3002455 | |
dc.description.abstract | ||
dc.description.abstract | DFTB is a method that parameterize the DFT through a taylor expansion of a referance density. From this there have been developed techniques up to the third order, as well as methods to improve the shortcomings that DFTB holds. The accuracy depends on the systems, but most are covered and is very accurate on some fields, and therefore should always be considered when computing systems. | |
dc.language | eng | |
dc.publisher | NTNU | |
dc.title | DFTB for studying chemical systems | |
dc.type | Bachelor thesis |
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Institutt for kjemi [1379]