Engineering topics
Publications and source records attributed to Rudin, Sven Peter.
Excluding the spin-orbit coupling (SOC) for the p states, as proposed by Sadigh et al. (Applied Sciences 9, 5020 (2019)) to improve the volume, worsens the agreement with experiment of the relative energies and the thermal expansion.
Optimized non-collinear spin structures for γ- and ε-Pu improve the reliability of DFT calculations.
Density functional theory (DFT) calculations in the delta-phase of Pu have long relied on the antiferromagnetic (AFM) spin structure to approximate the material’s unique electronic structure. The resulting tetragonal distortion away from the correct cubic symmetry was believed to be a necessary consequence of allowing an ordered spin structure.
Density functional theory (DFT) calculations with the VASP code provide insight into materials behavior. In particular, the behavior of Pu still poses challenges to our understanding. Calculations for a 108-atom system that represents delta phase Pu with one substitutional Ga show a significant speedup running on GPUs vs CPUs. The gain in speed (2.7), however, remains well below the ratio of SU per node hour conversions, 540/108 = 5.