dc.contributor.author | Nwankwo, Udoka | |
dc.date.accessioned | 2015-08-05T15:41:44Z | |
dc.date.available | 2015-08-05T15:41:44Z | |
dc.date.issued | 2014-12-15 | |
dc.identifier.uri | http://repository.aust.edu.ng/xmlui/handle/123456789/276 | |
dc.identifier.uri | http://library.aust.edu.ng:8080/xmlui/handle/123456789/276 | |
dc.description.abstract | Density functional theory (DFT) is a useful theoretical and computational tool for electronic structure calculations, which form the basis for the classification of materials into conductors, semiconductors or insulators. DFT started with a crude approximation by Thomas and Fermi (TF theory) which calculated the kinetic energy of electrons using the so-called local density approximation (LDA). Although TF is computationally inexpensive, it provides a poor numerical result due to a lack of understanding of the density dependence of the kinetic energy. Another approximation to the kinetic energy is the von-Weizsacker (vW) term, which greatly improves the TF theory, yet the full functional form of the kinetic energy remains unknown. We seek to develop a supplemental term to the kinetic energy density functional and compute corrections to the Thomas-Fermi-von-Weizsacker kinetic energy of closed shell atoms in order to improve its accuracy. | en_US |
dc.language.iso | en | en_US |
dc.subject | Nwankwo, Udoka | en_US |
dc.subject | Development Of A Correction Term For The Kinetic Energy Density Functional | en_US |
dc.subject | Theoretical Physics | en_US |
dc.subject | 2014 | en_US |
dc.subject | Omololu Akin-Ojo | en_US |
dc.title | Development Of A Correction Term For The Kinetic Energy Density Functional | en_US |
dc.type | Thesis | en_US |