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Advances in Quantum Chemistry by Per-Olov Lowdin, Vincenzo Barone, Alessandro Lami, Erkki J. Brandas, Michael C. Zerner, John R. Sabin

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From Classical Density Functionals to Adiabatic Connection Methods. The State of the Art.

Carlo Adamo; Andrea di Matteo; Vincenzo Barone    Dipartimento di Chimica, Università Federico II via Mezzocannone 4, I-80134 Napoli, Italy

Abstract

This contribution is devoted to the impact of density functional (DF) theory in the field of computational chemistry. After a short discussion of the theoretical background, the attention is focussed on the role played by exchange and correlation functionals in determining the overall performances of DF methods. The theoretical behavior of the most common exchange functionals, like those proposed by Becke in 1988 and by Perdew and Wang in 1991, will be compared with that of more recent proposals. A particular attention ...

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