Objective 2

[ryanmrichard]

We budgeted 6 months for this objective.

Tasks:

• Combine the spherical (t)-design quadrature with our DFT-UQ implementation.
• Compare the spherical (t)-design quadrature to the Lebedev quadrature focusing on differences in accuracy and performance.
• Performance tuning as necessary for the resulting DFT calculation to be readily applicable to systems containing 50 or more atoms.