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IS-DAAD-Forskerutveksl. Norge-Tyskland

Accurate calculations of higher-order molecular properties using modern hyper-GGA functionals

Tildelt: kr 70 000

The proposed project focus on the development and implementation of reliable and efficient density functional theory approaches for the calculation of higher-order molecular properties based on modern hyper-GGA functionals and automatic differentiation te chniques. These modern approaches will be implemented in the quantum-chemical code (Turbomole) in a computationally efficient manner to allow us to calculate a wide range of molecular properties (including high-order responses). This will open a new avenu e in the description of properties of large molecular systems relevant to non-linear optics, high-field EPR, molecular electronics, nanotechnology, molecular biology, etc. The project will build on the complementary expertise of the two research teams (i n local hybrid functionals and the evaluation of XC functional derivatives using automatic differentiation, respectively). Both groups bring into the project state-of-the-art methodologies of density functional theory, and the project will therefore be a highly relevant research program for the PhD students and postdocs involved in the project.

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IS-DAAD-Forskerutveksl. Norge-Tyskland