Numerical recipes for faster MAS-DNP simulations.

Numerical simulations of Magic Angle Spinning Dynamic Nuclear Polarization (MAS-DNP) have transformed the way the DNP process is understood in rotating samples. In 2012, two methods were concomitantly developed to simulate small spin systems (< 4 spin-1/2). The development of new polarizing agents, including those containing metal centers with S > 1/2, makes it necessary to further expand the numerical tools with minimal approximations that will help rationalize the experimental observations and build approximate models. In this paper, three strategies developed in the past five years are presented: an adaptive integration scheme, a hybrid Hilbert/Liouville formalism, and a method to truncate the Liouville space basis for periodic Hamiltonian. Each of these methods enable time savings ranging from a factor of 3 to > 100. We illustrate the code performance by reporting for the first time the MAS-DNP field profiles for "AMUPol", in which the couplings to the nitrogen nuclei are explicitly considered, as well as Cross-Effect MAS-DNP field profiles with two electrons spin 5/2 interacting with a nuclear spin 1/2.