Browsing Faculty of Engineering by Subject "Computational methods"
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Finite element density functional calculations for light molecules using a cusp factor to mitigate the Coulomb potential
(Springer, 2019)Finite element calculations have been performed in Cartesian coordinates using the density functional approach for a number of small molecules. In order to aid convergence of the orbitals and total energies a suitable cusp ... -
Finite element density functional calculations for light molecules using a cusp factor to mitigate the Coulomb potential
(EDP Sciences, 2019)Finite element calculations have been performed in Cartesian coordinates using the density functional approach for a number of small molecules. In order to aid convergence of the orbitals and total energies a suitable cusp ... -
Modelling of convection heat transfer in ducts in 1D systems codes
(IHTC, 2018)Convection heat transfer between a solid and a fluid plays a crucial role in amongst others ducts in heat exchangers, the riser tubes in reactor cavity cooling systems and between the graphite and coolant channels in the ...