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http://dx.doi.org/10.1103/physrevd.46.4052 | DOI Listing |
Phys Rev Lett
December 2024
Departement de Physique Theorique, Universite de Geneve, 24 quai Ernest Ansermet, 1211 Geneve 4, Switzerland.
Phys Rev Lett
September 2024
Istituto Nanoscienze, Consiglio Nazionale delle Ricerche, Via Campi 213A, I-41125 Modena, Italy.
J Phys Chem A
August 2024
Otto Schott Institute of Materials Research, Friedrich Schiller University Jena, Löbdergraben 32, 07743 Jena, Germany.
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.
View Article and Find Full Text PDFJ Phys Chem Lett
July 2024
Department of Chemistry and Cherry Emerson Center for Scientific Computation, Emory University, Atlanta, Georgia 30322, United States.
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).
View Article and Find Full Text PDFJ Mol Model
May 2024
Laboratory of Theoretical and Experimental Physics, Institute of Phyiscs (IoP), Bahauddin Zakariya University, Multan, 60800, Pakistan.
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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