Projects

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Climate: Ensemble single-column model system

The goal is to develop a user-friendly single-column model of the global climate model EC-Earth that can be run simultaneously at numerous locations through a web interface.

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Climate: Treating multiple sea-ice categories in EC-EARTH

EC-EARTH combines the atmosphere model IFS with the ocean model NEMO with the sea-ice model LIM3 being part of NEMO. An outstanding feature of LIM3 compared to LIM2 which was the sea-ice model in the previous EC-EARTH model version is the ability to represent multiple sea-ice thickness categories. …

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Electronic Highlight: Development of the Dalton program

Two powerful molecular electronic structure programs, Dalton and lsDalton, provide an extensive functionality for the calculation of molecular properties. …

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Electronic Highlight: Hyperfine Splitting and Room-Temperature Ferromagnetism of Ni at Multimegabar Pressure

Observed magnetic hyperfine splitting confirms the ferromagnetic state of Ni up to 260 GPa, the highest pressure where magnetism in any material has been observed so far. …

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Electronic Highlight: Machine Learning Energies of 2 Million Elpasolite (ABC2D6) Crystals

Elpasolite is a common crystal structure. We have developed and trained a machine learning model to predict formation energies of all 2M pristine ABC2D6 elpasolite crystals that can be made up from main-group elements (up to bismuth). …

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Electronic Highlight: On the Influence of Water on the Electronic Structure of Firefly Oxyluciferin Anions

Combining molecular dynamics simulations and time-dependent density functional theory calculations indicate that the preferred binding site for the water molecule is the phenolate oxygen of the anion. …

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Electronic: Ab initio simulation of strongly correlated materials: methods and applications

During last several decades, the ab-initio approach to simulations of materials has proven to be very fruitful. This approach is based on the density functional theory (DFT) and has allowed for theoretical modeling of a wide range of properties of solid-state materials without use of any adjustable parameters.

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Electronic: Atomistic spin dynamics

The project has the overall objective to study magnetization dynamics on atomic scale using a combination of electronic structure methods and atomistic simulations. Of particular interest are materials aimed for future applications in information technology, like memory devices using spin-transfer torque and nanomagnets for storage. …

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Electronic: Exploitation of heterogeneous processor-coprocessor (CPU/CCPU) environments for high level ab initio electronic structure calculations

This project aims to boost performance of quantum chemistry programs by developing a library for evaluation of various algorithms on Intel Xeon Phi coprocessors, and in this way exploit computational resources provided by heterogeneous processor/coprocessors (CPU/CCPU) systems.

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Electronic: Method development for calculation of transport and magnetic properties

Computing spin and charge transport properties from first principles is an increasingly important area of research aiming at finding solutions to the world’s increasing demand for clean energy and energy-efficient electronics. …

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