Journal
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
Volume 15, Issue 35, Pages 14581-14594Publisher
ROYAL SOC CHEMISTRY
DOI: 10.1039/c3cp50907a
Keywords
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Funding
- Ministerio de Educacion y Ciencia'' of Spain
- European Regional Development Fund [CTQ2011-27253]
- Agence Nationale de la Recherche'' of France [0425 02]
- Sanofi-Aventis
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We review why and how double-hybrid density functionals have become new leading actors in the field of computational chemistry, thanks to the combination of an unprecedented accuracy together with large robustness and reliability. Similar to their predecessors, the widely employed hybrid density functionals, they are rooted in the Adiabatic Connection Method from which they emerge in a natural way. We present recent achievements concerning applications to chemical systems of the most interest, and current extensions to deal with challenging issues such as non-covalent interactions and excitation energies. These promising methods, despite a slightly higher computational cost than other typical density-based models, are called to play a key role in the near future and can thus pave the way towards new discoveries or advances.
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