  Nuclear magnetic resonance spectroscopy is a prominent analytical tool, with
applications throughout chemistry, medicine and solid-state physics. While
conventional NMR spectrometers require large magnetic fields to interrogate a
sample, recent advances in atomic magnetometry have enabled this spectroscopy
far below geomagnetic field strengths. This zero-to-ultralow (ZULF) field
regime can be advantageous since it mitigates relaxation and reveals spin
couplings that are otherwise obscured, all while using compact and
lower-overhead instrumentation. The resulting spectra are nonetheless difficult
to interpret without computation, which can be taxing due to the presence of
vector couplings and long-range spin networks. Following recent proposals, we
demonstrate how fault-tolerant quantum computation could be used to simulate
these spectra. Our analysis spans from input selection to the construction of
explicit circuits based on qubitized quantum dynamics. By maintaining parity
with experimental requirements, we demonstrate how NMR spectral prediction
might be an early application for fault-tolerant quantum computers.
