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

• Main Author: O'Regan, David D. (Author)
• Corporate Author: SpringerLink (Online service)
• Format: Electronic eBook
• Language: English
• Published: Berlin, Heidelberg : Springer Berlin Heidelberg, 2012.
• Series: Springer Theses
• Subjects: Physics.; Solid state physics.; Superconductivity.; Superconductors.; Strongly Correlated Systems, Superconductivity.; Theoretical, Mathematical and Computational Physics.; Solid State Physics.

Density functional theory (DFT) has become the standard workhorse for quantum mechanical simulations as it offers a good compromise between accuracy and computational cost. However, there are many important systems for which DFT performs very poorly, most notably strongly-correlated materials, resul...

Table of Contents:

• An Introduction to Linear-Scaling Ab Initio Calculations
• Linear-Scaling DFT+U for Large Strongly-Correlated Systems.-  Projector Self-Consistent DFT+U Using Nonorthogonal Generalised Wannier Functions.-Linear-Scaling Ab Initio Calculations.-Linear-Scaling DFT+U for Large Strongly Correlated Systems.-  Optimised Projections for Strongly-Correlated Subspaces
• Projector Self-Consistent DFT +U Using Nonorthogonal  Generalised Wannier Functions
• Subspace Representations in Ab Initio Methods for Strongly Correlated Systems
• Tensorial  Consequences of Projection Optimisation
• Geometric Aspects of Representation Optimisation.-  A Numerical Study of Geometric Corrections for Representation Optimisation
• Tensorial Aspects of Calculating Hubbard U Interaction Parameters
• Discussion and Conclusion
• Appendix: Geometric Observations.