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...
Enregistré dans:
| Hovedforfatter: | |
|---|---|
| Format: | Thèse numérique |
| Sprog: | Anglais |
| Udgivet: |
Berlin, Heidelberg :
Springer Berlin Heidelberg
2012.
Cham : Springer Nature |
| Serier: | Springer Theses, Recognizing Outstanding Ph.D. Research
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| Fag: | |
| Online adgang: | Accès sur la plateforme de l'éditeur Accès sur la plateforme Istex Accès Université d'Orléans Accès INSA CVL |
| Kommentar: |
Archives Springer e-books (Licence nationale) Archives Springer e-books (Licence nationale) |
| Autres localisations: | Voir dans le Sudoc |
| Edition sous un autre format: | • Optimised Projections for the Ab Initio Simulation of Large and Strongly Correlated Systems, Texte imprimé, 9783642232374 • Optimised Projections for the Ab Initio Simulation of Large and Strongly Correlated Systems, Texte imprimé, 9783642232398 • Optimised Projections for the Ab Initio Simulation of Large and Strongly Correlated Systems, Texte imprimé, 9783642269738 |
Indholdsfortegnelse:
- 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.