Correlation functions computational strategy

Theoretical description of the chemisorption bond and calculation of adsorption energies are nowadays mainly based on application of density functional theory (DFT) [28]. This approach has developed to a computational strategy of comparable accuracy to the traditional correlated quantum chemical methods, but at much lower costs, and is now widely used to calculate bond energies to fairly high accuracy comparable to experimental data [29], but sometimes also at variance [30]. 

Molecular quantum chemistry and quantum mechanical simulation of solids have followed substantially independent paths and strategies for many years, with almost no reciprocal influence. In the implementation of computational schemes and formalisms, they started from different elementary models either the hydrogen or helium atom like, for example, the parameterization of a correlation functional based on accurate He atom calculations by Colle and Salvetti, or the electron gas, which is the reference system of the local density approximation "" (LDA) to density functional theory (DFT). Moreover, if we compare the simplest real crystals, like lithium metal or sodium chloride, with the smallest molecule, H2, the much greater complexity of the solid system is... 

The practical methods of post-HF calculations for solids were discussed during the workshop Local correlation methods from molecules to crystals [156]. Computational strategies were considered and new developments suggested in this area of research (the texts of invited speaker talks are published on an Internet site [156]). In particular, it was stated that the development of post-HF methods for crystals is essentially connected with the progress in the localized Wannier-function (LWF)... 

---