Ab initio spin dynamics for nuclear magnetic resonance
Nuclear magnetic resonance is a crucial experimental technique used in many research fields ranging from structural analyses of materials and biological molecules to magnetic resonance imaging as fundamental medical method of diagnosis. Up to now, however, it has not yet been possible to compute the spin dynamics using only geometrical input, i.e., the atomic positions, because due to the long-range dipolar interactions of the spins, generically, very many spins are involved. Hence, the time evolution cannot be computed by exact brute force techniques. In this respect, Dr. Timo Gräßer, Prof. Matthias Ernst, both from ETH Zürich, and Prof. Götz S. Uhrig, from TU Dortmund University, achieved a breakthrough by employing the spin dynamic mean-field theory (spinDMFT) to describe the complex phenomenon of spin diffusion between different atoms in a quantitative way. The basics of spinDMFT had been recently developed in the doctoral project of Timo Gräßer, then also at TU Dortmund University. As spinDMFT combines low computational effort with high accuracy, it is suggested to use it fruitfully for further large-scale simulations of magnetic resonance phenomena.