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Research

Publications

List of HPC publications


Chemistry

Chris Hendon (PhD Supervisor Dr. Aron Walsh); Department of Chemistry. A helical electronic wave function calculated with the Gamess-US code using 64 cores for 24 hours, using CCSD(T)/6-311+G(3d). This image represents the highest occupied molecular orbital of a dialkyne dicarboxylate. The image was rendered using VESTA.

Hendon_Helical_HPC
Bristow_Charge_HPC

Jessica Bristow (PhD Supervisor Dr. Aron Walsh); DTC in Sustainable Chemical Technologies. The electron spin density resulting from Fe and Ti impurities in sapphire, which was calculated using a hybrid density functional in the VASP code using 128 cores for 144 hours. The image was rendered using VESTA.

 

Adam Jackson (PhD student, supervisor Dr. Aron Walsh); DTC in Sustainable Chemical Technologies. The structure of an interstitial oxygen defect in the semiconductor GaN, calculated with the FHI-aims code using the PBEsol density functional using 64 cores for 12 hours. The image was rendered from the relaxed structure using Blender on a desktop GPU.

Jackson GaN Defect

Mech Eng

Tomasz Duda (Knowledge Transfer Fellow); Powertrain Vehicle Research Centre, Mechanical Engineering. Air flow streamlines within the automotive turbocharger compressor and compressor inlet system. Operating conditions: compressor rotational speed - 135.000 rpm, mass flow rate 0.15301 kg/s. This simulation was created with Ansys CFX using 8 cores for 10 hours.