CORDIS Project
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This project develops advanced computational methods to improve the accuracy and efficiency of simulations in materials science. By enhancing perturbation and coupled-cluster theories, it aims to facilitate the study of complex solid-state phenomena, such as molecular interactions and phase transitions, with significan…
This project aims at the development of a novel toolbox of ab-initio methods that approximate the true many-electron wavefunction using systematically improvable perturbation and coupled-cluster theories.
The demand and prospects for these methods are excellent given that the highly-accurate coupled-cluster theories can predict atomization- and reaction energies in a wide range of solids and molecules with chemical accuracy (≈43 meV).
However, the computational cost involved inhibits their wides…
TECHNISCHE UNIVERSITAET WIEN
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