Objective 2 #41
Description
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.