dc.contributor.advisor | Støvneng, Jon Andreas | |
dc.contributor.author | Jakobsen, Martin Vågseter | |
dc.date.accessioned | 2022-07-23T17:21:15Z | |
dc.date.available | 2022-07-23T17:21:15Z | |
dc.date.issued | 2022 | |
dc.identifier | no.ntnu:inspera:108350165:33621052 | |
dc.identifier.uri | https://hdl.handle.net/11250/3008044 | |
dc.description.abstract | Denne avhandlingen inneholder en omfattende diskusjon ang˚aende plane bølgertilnærmingen til DFT-metoden for periodiske strukturer ved bruk av pseudopotensialer. Metodene vdW-DF og DFT-D er angitt som mulige alternativer for ˚a
inkludere dispersjonseffekter i systemet. Den kvasi-Newtonske BFGS algoritmen
er introdusert som en mulig metode for geometrioptimering. En innledende guide
til to open-source programpakker for DFT-simuleringer, Quantum ESPRESSO og
GPAW, blir presentert. Leiremineralet fluorhektoritt blir undersøkt som et tema
for periodisk modellering i Quantum ESPRESSO. | |
dc.description.abstract | This thesis contains an extensive discussion regarding the plane wave approach
to DFT calculations for periodic structures using pseudopotentials. The vdW-DF
and DFT-D methods are suggested as options for the inclusion of dispersion effects
in the system. The quasi-Newtonian BFGS algorithm is introduced as a possible
method for geometry optimization. An introductory guide for the two open-source
DFT simulation softwares Quantum ESPRESSO and GPAW is presented. The
fluorohectorite clay mineral is investigated as a subject for periodic modeling in
Quantum ESPRESSO. | |
dc.language | eng | |
dc.publisher | NTNU | |
dc.title | The Projector Augmented Wave method in DFT calculations for periodic clay structures | |
dc.type | Master thesis | |