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 af dette arbejde

Publikation: Bidrag til tidsskrift/Konferencebidrag i tidsskrift /Bidrag til avis › Tidsskriftartikel › Forskning › 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.

Originalsprog	Engelsk
Artikelnummer	054111
Tidsskrift	The Journal of Chemical Physics
Vol/bind	162
Nummer	5
Antal sider	12
ISSN	0021-9606
DOI	https://doi.org/10.1063/5.0244723
Status	Udgivet - 7 feb. 2025

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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 - Nielsen, Niels Chr

PY - 2025/2/7

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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

Abstract

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