CORDIS Project
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This project aims to enhance quantum chemical calculations for large molecular systems by developing coupled cluster methods that scale linearly with system size. The goal is to achieve accurate predictions of molecular properties efficiently, impacting various fields in molecular science.
Quantum mechanics provides the key to the understanding of the molecular world.
Many years of theoretical research have made coupled cluster calculations the state-of-the-art method for small molecules, where calculations have reached an accuracy often challenging experimental results.
To describe large molecular systems with coupled cluster methods, the computational scaling with the system size of existing methods represents a roadblock to progress.
The ultimate goal is to obtain coupled clust…
AARHUS UNIVERSITET
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