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

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

by David D. O'Regan

Hardcover(2012)

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Product Details

ISBN-13: 9783642232374
Publisher: Springer Berlin Heidelberg
Publication date: 09/23/2011
Series: Springer Theses
Edition description: 2012
Pages: 216
Product dimensions: 6.10(w) x 9.25(h) x 0.02(d)

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.

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