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- W1605717811 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 will be devoted to high-gradient low density regions, which dominate weak non covalent interactions. An analysis of the most common correlation functionals, e.g. those introduced by Lee, Yang and Parr and by Perdew and Wang in 1991, will be also carried out. Next, the most recent development of DF theory, namely the adiabatic connection methods (ACMs), will be treated. The numerical performances of the most recent ACM approaches will be examined in detail, with special reference to the development of new parameter-free ACMs. Finally, some results obtained on a standard molecular data set and on some “delicate” chemical systems will be discussed." @default.
- W1605717811 created "2016-06-24" @default.
- W1605717811 creator A5069821016 @default.
- W1605717811 creator A5082768092 @default.
- W1605717811 creator A5083221636 @default.
- W1605717811 date "2000-01-01" @default.
- W1605717811 modified "2023-10-16" @default.
- W1605717811 title "From Classical Density Functionals to Adiabatic Connection Methods. The State of the Art." @default.
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- W1605717811 doi "https://doi.org/10.1016/s0065-3276(08)60478-5" @default.
- W1605717811 hasPublicationYear "2000" @default.