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Departement de Physique Theorique, Universite de Geneve, 24 quai Ernest Ansermet, 1211 Geneve 4, Switzerland.

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Istituto Nanoscienze, Consiglio Nazionale delle Ricerche, Via Campi 213A, I-41125 Modena, Italy.

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The electron-nucleus hyperfine coupling constant is a challenging property for density functional methods. For accurate results, hybrid functionals with a large amount of exact exchange are often needed and there is no clear "one-for-all" functional which describes the hyperfine coupling interaction for a large set of nuclei. To alleviate this unfavorable situation, we apply the adiabatic connection random phase approximation (RPA) in its post-Kohn-Sham fashion to this property as a first test.

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July 2024

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Most nonrelativistic electron correlation methods can be adapted to account for relativistic effects, as long as the relativistic molecular spinor integrals are available, from either a four-, two-, or one-component mean-field calculation. However, relativistic multireference correlation methods remain a relatively unexplored area, with mixed evidence regarding the improvements brought by perturbative treatments. We report, for the first time, the implementation of state-averaged four-component relativistic multireference perturbation theories to second and third order based on the driven similarity renormalization group (DSRG).

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Context: Depletion of natural resources, responsible for energy production, is a serious concern for researchers to develop alternate energy resources or materials. Scientists have proposed various energy materials which are based on semiconductors and their underlying physics. Cerium oxide (CeO) is a versatile energy material which receives much attention owing to excellent photocatalytic, photonic, thermal stability, and optoelectronic applications.

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