Showing items with similar title or keywords.

• Computational modelling of boron nitride nanostructures based on density-functional tight-binding 

  Nokelainen, Johannes (2014)

  Boorinitridin (BN) nanorakenteet ovat sekä rakenteellisesti että lujuusominaisuuksiensa puolesta hyvin samankaltaisia vastaavien hiilirakenteiden kanssa. Suurimpana erona on BN:n sähköinen eristävyys kun taas hiilirakenteet ...

• A Self-Consistent Charge Density-Functional Tight-Binding Parameterization for Pt-Ru Alloys 

  Shi, Hongbo; Koskinen, Pekka; Ramasubramaniam, Ashwin (American Chemical Society, 2017)

  We present a self-consistent charge density-functional tight-binding (SCC-DFTB) parametrization for PtRu alloys, which is developed by employing a training set of alloy cluster energies and forces obtained from Kohn–Sham ...

• Growth of two-dimensional Au patches in graphene pores : a density-functional study 

  Antikainen, Saku (2016)

  Grafeenin löytämisen myötä kaksiulotteisten (2D) materiaalien tutkimus on edennyt huomattavasti viimeisen vuosikymmenen aikana. Myös 2D-metalleja on tutkittu, ja esimerkiksi atominpaksuinen rautakerros on onnistuttu ...

• Uncertainty analysis and symmetry restoration in nuclear self-consistent methods 

  Gao, Yuan (University of Jyväskylä, 2015)

  This thesis contains two articles, in the following denoted by I and II, and an introduction to them. In Chapter 1, I present the theoretical models of nuclear structure. In Chapter 2, I introduce the basic ideas about ...

• Time-dependent density-functional theory for strongly interacting electrons 

  Cort Barrada, Luis; Karlsson, Daniel; Lani, Giovanna; van Leeuwen, Robert (American Physical Society, 2017)

  We consider an analytically solvable model of two interacting electrons that allows for the calculation of the exact exchange-correlation kernel of time-dependent density functional theory. This kernel, as well as ...