Optimisation of excitation schemes for 14N overtone MAS NMR using numerically exact simulations

Brinkmann, Andreas; O’Dell, Luke A.

doi:10.1016/j.ssnmr.2016.12.006

Cited by 8 publications

(3 citation statements)

References 26 publications

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“…Each of the exp(L i,j t) operations in Eqs. (10) and 11affects a large number of product operators. They are then separated into a series of 4-dimensional subspaces that are evaluated sequentially by multiplying the subspace with the following rotation matrices:…”

Section: Article Scitationorg/journal/jcpmentioning

confidence: 99%

“…Chemical shifts may also be included in the simulation with relative ease by cycling through the basis operators, as in Eq. (10), and applying the following operation to the coefficients of each pair of raising and lowering operators Î i+ Î j− : br(t) = exp(iω i t) exp(−iω j t)br(0).…”

Section: Article Scitationorg/journal/jcpmentioning

confidence: 99%

“…As a result of this, brute force exact calculations have become the norm. [2][3][4][5][6][7][8][9][10][11] For most applications, satisfactory results can be obtained from exact simulations using small spin systems (≤12 spin-1/2 nuclei; far less for quadrupoles), and these can be performed on most personal computers. Certain applications, however, require simulation of the concerted dynamics of far more spins.…”

Section: Introductionmentioning

confidence: 99%

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Linear-scaling ab initio simulations of spin diffusion in rotating solids

Perras

Pruski

2019

The Journal of Chemical Physics

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We investigated the utility of locally restricting the basis sets involved in low-order correlations in Liouville space (LCL) calculations of spin diffusion. Using well-known classical models of spin diffusion, we describe a rationale for selecting the optimal basis set for such calculations. We then show that the use of these locally restricted basis sets provides the same computational accuracy as the full LCL set while reducing the computational time by several orders of magnitude. Speeding up the calculations also enables us to use higher maximum spin orders and increase the computational accuracy. Furthermore, unlike exact and full LCL calculations, locally restricted LCL calculations scale linearly with the system size and should thus enable the ab initio study of spin diffusion in spin systems containing several thousand spins.

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Section: Article Scitationorg/journal/jcpmentioning

confidence: 99%

Section: Article Scitationorg/journal/jcpmentioning

confidence: 99%