JJ Shane

Efficient simulation of ESEEM spectra using gamma

Using the Gamma class library for C++ it is possible to write very efficient time-domain simulation programs for echo-detected pulse EPR experiments, such as three-pulse ESEEM and HYSCORE. By grouping sections of time-invariant propagators, the initial density operator and the detection operator can be re-defined, and the simulation transforms to that of a free induction decay which can be evaluated very efficiently using elements from Gamma. Compared to a straightforward implementation, reductions in computing time of up to a factor of 673 have been found. Copyright 1998 Academic Press.