Optimised Projections for the Ab Initio Simulation of Large and Strongly Correlated Systems

1. An Introduction to Linear-Scaling Ab Initio Calculations
David Daniel O’Regan

2. Linear-Scaling DFT+U for Large Strongly-Correlated Systems
David Daniel O’Regan

3. Projector Self-Consistent DFT+U Using Nonorthogonal Generalised Wannier Functions
David Daniel O’Regan

4. Subspace Representations in Ab Initio Methods for Strongly Correlated Systems
David Daniel O’Regan

5. Geometric Aspects of Representation Optimisation
David Daniel O’Regan

6. A Numerical Study of Geometric Corrections for Representation Optimisation
David Daniel O’Regan

7. Tensorial Aspects of Calculating Hubbard U Interaction Parameters
David Daniel O’Regan

8. Discussion and Conclusion
David Daniel O’Regan

Keywords: Physics, Strongly Correlated Systems, Superconductivity, Theoretical, Mathematical and Computational Physics, Solid State Physics