Quadratic convergence throughout the active space is achieved for the gradient ascent pulse engineering (GRAPE) family of quantum optimal control algorithms. We demonstrate in this communication that the Hessian of the GRAPE fidelity functional is unusually cheap, having the same asymptotic complexity scaling as the functional itself. This leads to the possibility of using very efficient numerical optimization techniques. In particular, the Newton-Raphson method with a rational function optimization (RFO) regularized Hessian is shown in this work to require fewer system trajectory evaluations than any other algorithm in the GRAPE family. This communication describes algebraic and numerical implementation aspects (matrix exponential recycling, Hessian regularization, etc.) for the RFO Newton-Raphson version of GRAPE and reports benchmarks for common spin state control problems in magnetic resonance spectroscopy.
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28 May 2016
Research Article|
May 25 2016
Modified Newton-Raphson GRAPE methods for optimal control of spin systems
D. L. Goodwin;
D. L. Goodwin
School of Chemistry,
University of Southampton
, Highfield Campus, Southampton SO17 1BJ, United Kingdom
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Ilya Kuprov
Ilya Kuprov
a)
School of Chemistry,
University of Southampton
, Highfield Campus, Southampton SO17 1BJ, United Kingdom
Search for other works by this author on:
School of Chemistry,
University of Southampton
, Highfield Campus, Southampton SO17 1BJ, United Kingdom
a)
Author to whom correspondence should be addressed. Electronic mail: [email protected]
J. Chem. Phys. 144, 204107 (2016)
Article history
Received:
November 18 2015
Accepted:
May 02 2016
Citation
D. L. Goodwin, Ilya Kuprov; Modified Newton-Raphson GRAPE methods for optimal control of spin systems. J. Chem. Phys. 28 May 2016; 144 (20): 204107. https://doi.org/10.1063/1.4949534
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