Optimal control design strategies for pulsed dynamic nuclear polarization

José P Carvalho; David L Goodwin; Nino Wili; Anders Bodholt Nielsen; Niels Chr Nielsen

doi:10.1063/5.0244723

Optimal control design strategies for pulsed dynamic nuclear polarization

José P Carvalho, David L Goodwin, Nino Wili, Anders Bodholt Nielsen, Niels Chr Nielsen^*

^*Corresponding author for this work

Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaper › Journal article › Research › peer-review

Abstract

We present optimal control methods for the optimization of periodic pulsed dynamic nuclear polarization (DNP) sequences. Specifically, we address the challenge of the optimization of a basic and repeated pulse sequence element which, apart from being easily adaptable to spin systems with different coupling interaction sizes, also proves beneficial in terms of performance. It is demonstrated that matrix power and matrix logarithm functions combined with an auxiliary matrix formalism can be used to derive expressions for gradient ascent pulse engineering (GRAPE) optimization. We illustrate how different implementations provide effective and intuitive control of DNP experiments by tailoring the effective Hamiltonian governing polarization transfer and, in this manner, addressing some of the limitations of prevailing optimal control based pulse design strategies.

Original language	English
Article number	054111
Journal	The Journal of Chemical Physics
Volume	162
Issue	5
Number of pages	12
ISSN	0021-9606
DOIs	https://doi.org/10.1063/5.0244723
Publication status	Published - 7 Feb 2025

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title = "Optimal control design strategies for pulsed dynamic nuclear polarization",

abstract = "We present optimal control methods for the optimization of periodic pulsed dynamic nuclear polarization (DNP) sequences. Specifically, we address the challenge of the optimization of a basic and repeated pulse sequence element which, apart from being easily adaptable to spin systems with different coupling interaction sizes, also proves beneficial in terms of performance. It is demonstrated that matrix power and matrix logarithm functions combined with an auxiliary matrix formalism can be used to derive expressions for gradient ascent pulse engineering (GRAPE) optimization. We illustrate how different implementations provide effective and intuitive control of DNP experiments by tailoring the effective Hamiltonian governing polarization transfer and, in this manner, addressing some of the limitations of prevailing optimal control based pulse design strategies.",

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AU - Carvalho, José P

AU - Goodwin, David L

AU - Wili, Nino

AU - Nielsen, Anders Bodholt

AU - Nielsen, Niels Chr

PY - 2025/2/7

Y1 - 2025/2/7

N2 - We present optimal control methods for the optimization of periodic pulsed dynamic nuclear polarization (DNP) sequences. Specifically, we address the challenge of the optimization of a basic and repeated pulse sequence element which, apart from being easily adaptable to spin systems with different coupling interaction sizes, also proves beneficial in terms of performance. It is demonstrated that matrix power and matrix logarithm functions combined with an auxiliary matrix formalism can be used to derive expressions for gradient ascent pulse engineering (GRAPE) optimization. We illustrate how different implementations provide effective and intuitive control of DNP experiments by tailoring the effective Hamiltonian governing polarization transfer and, in this manner, addressing some of the limitations of prevailing optimal control based pulse design strategies.

AB - We present optimal control methods for the optimization of periodic pulsed dynamic nuclear polarization (DNP) sequences. Specifically, we address the challenge of the optimization of a basic and repeated pulse sequence element which, apart from being easily adaptable to spin systems with different coupling interaction sizes, also proves beneficial in terms of performance. It is demonstrated that matrix power and matrix logarithm functions combined with an auxiliary matrix formalism can be used to derive expressions for gradient ascent pulse engineering (GRAPE) optimization. We illustrate how different implementations provide effective and intuitive control of DNP experiments by tailoring the effective Hamiltonian governing polarization transfer and, in this manner, addressing some of the limitations of prevailing optimal control based pulse design strategies.

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Optimal control design strategies for pulsed dynamic nuclear polarization

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