High-performance computations in NMR

As an analytic noninvasive technique to study molecules in their natural environment, NMR has little equal. The advancement of the technique is beginning to enter a new phase, where many body dynamics, complex control, and precise measurements of many body spin properties preclude any exact theoretical treatment. Approximation methods and other reductions in the set of parameter spaces are currently used to obtain some form of intuition about a simplified NMR system; however, to exactly profile a real system, numerical simulation is required.; The scope of most NMR simulations is chiefly regulated to small spin systems, where the dynamics are simplified enough to simulate efficiently. The cause is typically based on a poor understanding of how to simulate an NMR situation effectively and efficiently. This seems consistent with the fact that most NMR spectroscopists are not computer scientists as well. The introduction of novel programming paradigms and numerical techniques seems to have eluded the field. A complete simulation environment for NMR is presented here marrying three fundamental aspects of simulations (1) numerical speed and efficiency, (2) simplicity in implementation, and (3) NMR specific algorithmic developments.; The majority of numerical NMR is reduced to a simple simulation framework. The framework allows for more complex simulations for explorations of both many body spin dynamics and control. A specific large scale simulation is applied to recoupling sequences in solid-state NMR. Using simple permutations on base pulse sequences can result in control enhancements on both the simple system and the many body system beyond a theoretical approach. The sheer number of permutations required to solve the problem would have certainly been impossible without the aid of this framework. This new framework now opens other unexplored possibilities of using simulation as a development tool for the larger problems of many body dynamics and control.