779 citations · 2.1k across the 38 of their papers we have counts for
5 papers · 1 filter
Parallel density matrix propagation in spin dynamics simulations
Luke J. Edwards, Ilya Kuprov
Several methods for density matrix propagation in distributed computing environments, such as clusters and graphics processing units, are proposed and evaluated. It is demonstrated…
Molecular structure refinement by direct fitting of atomic coordinates to experimental ESR spectra
G. T. P. Charnock, M. Krzystyniak, Ilya Kuprov
An attempt is made to bypass spectral analysis and fit internal coordinates of radicals directly to experimental liquid- and solid-state electron spin resonance (ESR) spectra. We t…
Multiple decoherence-free states in multi-spin systems
H. J. Hogben, P. J. Hore, I. Kuprov
A numerical procedure is presented for mapping the vicinity of the null-space of the spin relaxation superoperator. The states populating this space, i.e. those with near-zero eige…
On the accuracy of the state space restriction approximation for spin dynamics simulations
Alexander Karabanov, Ilya Kuprov, Gareth Charnock +3
We present an algebraic foundation for the state space restriction approximation in spin dynamics simulations and derive applicability criteria as well as minimal basis set require…
Second order gradient ascent pulse engineering
P. de Fouquieres, S. G. Schirmer, S. J. Glaser +1
We report some improvements to the gradient ascent pulse engineering (GRAPE) algorithm for optimal control of quantum systems. These include more accurate gradients, convergence ac…