Multiscale simulation of magnetic resonance physics

Magnetic resonance (MR) spectroscopy is crucial in studying the microscopic structure and dynamics of matter. To develop MR to greater sensitivity and precision in health care and materials applications, we introduce computational spectroscopy, in which spectra and time dependence of signals are predicted directly. This is done by multiscale modelling of

1. atomic motion within the material
2. electronic interactions at each set of atomic positions
3. time dependence of the nuclear and electron spins.

Scales 1-3 are interfaced to a new spin dynamics code, and methods for accurate electronic interactions developed. We simulate the magnetic field-dependence of MR parameters and two accurate magnetometry topics:

1. Spin-exchange optical pumping creates polarised nuclear spins of noble gases for studying fundamental physics and materials.
2. Magnetic defects in diamond give optically detectable MR signal, by which one can do spectroscopy of a single unpaired electron or nucleus.