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Optimised Projections for the Ab Initio Simulation of Large and Strongly Correlated Systems
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...
| Clasificación: | Libro Electrónico |
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| Autor principal: | |
| Autor Corporativo: | |
| Formato: | Electrónico eBook |
| Idioma: | Inglés |
| Publicado: |
Berlin, Heidelberg :
Springer Berlin Heidelberg : Imprint: Springer,
2012.
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| Edición: | 1st ed. 2012. |
| Colección: | Springer Theses, Recognizing Outstanding Ph.D. Research,
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| Temas: | |
| Acceso en línea: | Texto Completo |
Tabla de Contenidos:
- 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.