DNPSOUP: A simulation software package for dynamic nuclear polarization

Dynamic Nuclear Polarization Simulation Optimized with a Unified Propagator (DNPSOUP) is an open-source numerical software program that models spin dynamics for dynamic nuclear polarization (DNP). The software package utilizes a direct numerical approach using the inhomogeneous master equation to treat the time evolution of the spin density operator under coherent Hamiltonians and stochastic relaxation effects. Here we present the details of the theory behind the software, starting from the master equation, and arriving at characteristic operators for any section of density operator time-evolution. We then provide an overview of the DNPSOUP software architecture. The efficacy of the program is demonstrated by simulating DNP field profiles on small spin systems exploiting both continuous wave and time-domain DNP mechanisms. Examples include Zeeman field profiles for the solid effect, Overhauser effect, and cross effect, and microwave field profiles for NOVEL, off-resonance NOVEL, the integrated solid effect, the stretched solid effect, and TOP-DNP. The software should facilitate a better understanding of the DNP process, aid in the design of optimized DNP polarizing agents, and allow us to examine new pulsed DNP methods at conditions that are not currently experimentally accessible, especially at high magnetic fields with high-power microwave pulses. (C) 2021 Elsevier Inc. All rights reserved.

Automated summary

DNPSOUP is an open-source numerical software program that models spin dynamics for dynamic nuclear polarization, utilizing the inhomogeneous master equation to treat the time evolution of the spin density operator under coherent Hamiltonians and stochastic relaxation effects. The program demonstrates its efficacy by simulating DNP field profiles on small spin systems, including various effects such as Zeeman field profiles and microwave field profiles. The software has the potential to aid in the design of optimized DNP polarizing agents and explore new pulsed DNP methods under conditions that are not currently experimentally accessible.