45 citations · 45 across the 1 of their papers we have counts for
4 papers
A quantum mechanical NMR simulation algorithm for protein-scale spin systems
Luke J. Edwards, D. V. Savostyanov, Z. T. Welderufael +2
Nuclear magnetic resonance spectroscopy is one of the few remaining areas of physical chemistry for which polynomially scaling simulation methods have not so far been available. He…
Grid-free powder averages: on the applications of the Fokker-Planck equation to solid state NMR
Luke J. Edwards, D. V. Savostyanov, A. A. Nevzorov +3
We demonstrate that Fokker-Planck equations in which spatial coordinates are treated on the same conceptual level as spin coordinates yield a convenient formalism for treating magi…
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…
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…