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Adsorption and dimerisation of thiol molecules on Au(111) using a Z-matrix approach in density functional theory

Ford Michael; Hoft Rainer; Gale Julian (Taylor & Francis, 2006)

The adsorption energetics of methanethiolate and benzenethiolate on Au(111) have been calculated using periodic density functional theory (DFT), based on the SIESTA methodology, with an internal coordinates implementation ...
First principles calculations using density matrix divide-and-conquer within the SIESTA methodology

Cankurtaran Burak; Ford Michael; Gale Julian (IOP Publishing, 2008)

The density matrix divide-and-conquer technique for the solution of Kohn¿Sham density functional theory has been implemented within the framework of the SIESTA methodology. Implementation details are provided where the ...
Implementation of a Z-matrix approach within the SIESTA periodic boundary conditions code and its application to surface adsorption

Hoft Rainer; Gale Julian; Ford Michael (Taylor & Francis, 2006)

We implement a flexible Z-matrix approach in the density functional theory (DFT) periodic boundary conditions code, SIESTA. This allows a mixture of Z-matrix and Cartesian coordinates to be used for geometry specification ...

Now showing items 1-3 of 3