Effective spin couplings and spin fluctuation induced quantum corrections to sublattice magnetization are obtained in the [Formula: see text] AF state of a realistic three-orbital interacting electron model involving xz, yz and xy Fe 3d orbitals, providing insight into the multi-orbital quantum antiferromagnetism in iron pnictides. The xy orbital is found to be mainly responsible for the generation of strong ferromagnetic spin coupling in the b direction, which is critically important to fully account for the spin wave dispersion as measured in inelastic neutron scattering experiments. The ferromagnetic spin coupling is strongly suppressed as the xy band approaches half filling, and is ascribed to particle-hole exchange in the partially filled xy band. The strongest AF spin coupling in the a direction is found to be in the orbital off-diagonal sector involving the xz and xy orbitals. First order quantum corrections to sublattice magnetization are evaluated for the three orbitals, and yield a significant [Formula: see text] average reduction from the Hartree-Fock value.
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http://dx.doi.org/10.1088/0953-8984/28/36/366002 | DOI Listing |
J Phys Condens Matter
January 2025
Department of Physics, Danmarks Tekniske Universitet, Department of Physics, Technical University of Denmark, Kgs Lyngby, 2800, DENMARK.
The magnetic properties of solids are typically analyzed in terms of Heisenberg models where the electronic structure is approximated by interacting localized spins. However, even in such models the evaluation of thermodynamic properties constitutes a major challenge and is usually handled by a mean field decoupling scheme. The random phase approximation (RPA) comprises a common approach and is often applied to evaluate critical temperatures although it is well known that the method is only accurate well below the critical temperature.
View Article and Find Full Text PDFHeliyon
December 2024
Research Centre for Synthesis and Catalysis, Department of Chemical Sciences, University of Johannesburg, South Africa.
[This corrects the article DOI: 10.1016/j.heliyon.
View Article and Find Full Text PDFJ Chem Theory Comput
January 2025
Exscientia, Schrödinger Building, Oxford Science Park, Oxford OX4 4GE, U.K.
The development of machine-learning (ML) potentials offers significant accuracy improvements compared to molecular mechanics (MM) because of the inclusion of quantum-mechanical effects in molecular interactions. However, ML simulations are several times more computationally demanding than MM simulations, so there is a trade-off between speed and accuracy. One possible compromise are hybrid machine learning/molecular mechanics (ML/MM) approaches with mechanical embedding that treat the intramolecular interactions of the ligand at the ML level and the protein-ligand interactions at the MM level.
View Article and Find Full Text PDFJ Chem Theory Comput
January 2025
Institute of Organic Chemistry and Biochemistry, Czech Academy of Sciences, 160 00 Prague, Czech Republic.
Machine learning (ML) methods offer a promising route to the construction of universal molecular potentials with high accuracy and low computational cost. It is becoming evident that integrating physical principles into these models, or utilizing them in a Δ-ML scheme, significantly enhances their robustness and transferability. This paper introduces PM6-ML, a Δ-ML method that synergizes the semiempirical quantum-mechanical (SQM) method PM6 with a state-of-the-art ML potential applied as a universal correction.
View Article and Find Full Text PDFPhys Rev Lett
December 2024
Inria Paris, Quandela, 7 Rue Léonard de Vinci, 91300 Massy, France.
Given some group G of logical gates, for instance the Clifford group, what are the quantum encodings for which these logical gates can be implemented by simple physical operations, described by some physical representation of G? We study this question by constructing a general form of such encoding maps. For instance, we recover that the ⟦5,1,3⟧ and Steane codes admit transversal implementations of the binary tetrahedral and binary octahedral groups, respectively. For bosonic encodings, we show how to obtain the GKP and cat qudit encodings by considering the appropriate groups, and essentially the simplest physical implementations.
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