Optimised Projections for the Ab Initio Simulation of Large and Strongly Correlated Systems - Brossura
Sinossi
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.
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