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DOE OSTI · 2565241

Computational methods based on density functional theory for reactions and processes involving electronic spin (Final Technical Report)

Peralta, Juan E. [Central Michigan Univ., Mount Pleasant, MI (United States)] (ORCID:0000000328498472)
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Abstract

This award supports one post-doctoral researcher for 1.5 years. Publications that acknowledge this grant: Refs. 1–14. Refs. 3,10,12 assess current methodology for the evaluation of magnetic exchange couplings in transition metal complexes. In particular, Ref. 10 validates the use of an approximate (non-iterative) Green’s function approach for the calculation of magnetic exchange couplings and will be the foundation for Thrust 2 in this proposal. Refs. 3 and 12 focus on widely used density functional approaches based on the standard energy differences methodology for the particular case of oxo-bridged Fe(III) complexes. Refs. 2,4–7,11 apply current methodologies to problems of practical interest in molecular magnetism. Ref. 13 presents a methodology to explicitly simulate the dynamics of open quantum systems within density functional theory (DFT) calculations based on the Liouville-von Neumann equation of motion for quantum systems driven out-of-equilibrium. Ref. 8 uses non-collinear spin DFT to explain the mechanical behavior of magnetic mono-atomic Pt wires produced in break-junction experiments in the presence of a magnetic field.

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37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRYDensity Functional TheoryMolecular Magnetism

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Peralta, Juan E. [Central Michigan Univ., Mount Pleasant, MI (United States)] (ORCID:0000000328498472). 2025-05-12. Computational methods based on density functional theory for reactions and processes involving electronic spin (Final Technical Report). https://doi.org/10.2172/2565241

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