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NewDFTfunct, a computational chemistry project to develop new non-empirical DFT and DMFT functionals


A team of computational chemists at the University of Girona led by Dr. Edward Matito have given the starting signal for a research project aimed at developing new non-empirical DFT functionals and for an emerging new theory, known as Density Matrix Functional Theory (DMFT).Theoretical chemistry is devoted to the study of chemistry via theoretical reasoning, usually using mathematics and physics. This discipline includes several branches, among which are quantum chemistry and computational chemistry. Quantum chemistry applies quantum mechanics results to the study of chemical problems.

On the other hand, computational chemistry uses the results of quantum chemistry to develop computer simulations that allow us to understand chemical processes. Computational chemists uses the computer to perform a task that is similar to that performed by  experimental chemists in the laboratory, taking into account that computational chemists are not able to synthesize new chemical compounds, but can help produce them.

The DFT theory
Nowadays computational chemistry is a powerful since it is applied to the study of molecules in the fields of bioinorganics, organic chemistry and nanotechnology. The molecules involved are so large that conventional methods of computational chemistry are not applicable. The density functional theory (DFT) is one of the few methods that allow making accurate calculations at a reasonable cost.

However, the accuracy of DFT calculations depends on the functional used. At present there is no functional that provides accurate results in molecular systems and that is applicable to all kinds of systems. Therefore, it is crucial to develop new functional to improve predictions. To this end, quantum chemistry devotes much effort to this task.

NewDFTfunct
A team of computational chemists at the University of Girona, led by Dr. Edward Matito, have recently given the starting signal for a research project aimed at developing new non-empirical DFT functionals and for an emerging new theory, known as Density Matrix Functional Theory (DMFT). The project is called Development of New Non-Empirical DFT functionals (NewDFTfunct) and is funded by the 7th Framework Programme, within Marie Curie Actions.

NewDFTfunct will have a four-year duration and its total budget is 100,000 euros. In fact, within the framework of this project a master’s degree and doctoral scholarship is offered, aimed at completing a master’s degree in theoretical and computational chemistry, and to write a doctoral thesis under the direction of Eduard Matito and Miquel Solà.


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