Development of new functionals in dft methods - theory and applications

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Project objective

Research objectives and content The objectives of the project consist in methodological developments of new functionals in DFT methods and applications to complex systems. The theoretical aspects concerne with the analysis of the effective one-electron operator of DFT, the Khon-Sham local potential, in particular its exchange-correlation part. One can try to determine, from very accurate ab initio wavefunctions, the local quantities that feature in DFT, with the underlying idea that an analysis of these exact quantities will help to systematically achieve further improvement. The applications will be focused on complex chemical systems containing transition metal centres involved in catalytic processes and will cover organometallic functionalities and chemisorption of small molecules on metallic surfaces. Training content (objective, benefit and expected impact) The main objective of the proposal is to find new, improved energy functionals in order to contribute to the theoretical framework for the understanding and prediction of physical and chemical properties of isolated molecular systems, through their implementation in ADF (Amsterdam Density Functional) code. This objective has a high training content, which will be of great benefit for my research activity: infact, I expect to achieve a more complete insight into the methodology of DF theory and to become experienced in the implementation of algorithms in parallel versions of the programs. Links with industry / industrial relevance (22) The ADF code is now used at about 150 academic sites and 20 industrial sites. The present project has therefore a large relevance on this respect.

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Participants

• VRIJE UNIVERSITEIT AMSTERDAM - VERENIGING VOOR CHRISTELIJK WETENSCHAPPELIJK ONDERWIJS · AMSTERDAMCoordinatorNetherlands

Links

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