A classical spin which is antiferromagnetically coupled to a system of strongly correlated conduction electrons is shown to exhibit unconventional real-time dynamics which cannot be described by Gilbert damping. Depending on the strength of the local Coulomb interaction U, the two main electronic dissipation channels, namely transport of excitations via correlated hopping and via excitations of correlation-induced magnetic moments, become active on largely different time scales. We demonstrate that correlations can lead to a strongly suppressed relaxation which so far has been observed in purely electronic systems only and which is governed here by proximity to the divergent magnetic time scale in the infinite-U limit.
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http://dx.doi.org/10.1103/PhysRevLett.117.127201 | DOI Listing |
Science
March 2025
D-Wave Quantum Inc., Burnaby, British Columbia, Canada.
Quantum computers hold the promise of solving certain problems that lie beyond the reach of conventional computers. Establishing this capability, especially for impactful and meaningful problems, remains a central challenge. Here we show that superconducting quantum annealing processors can rapidly generate samples in close agreement with solutions of the Schrödinger equation.
View Article and Find Full Text PDFJ Comput Chem
March 2025
J. Heyrovský Institute of Physical Chemistry of the Czech Academy of Sciences, Prague 8, Czech Republic.
A computational study of I-BODIPY (2-ethyl-4,4-difluoro-6,7-diiodo-1,3-dimethyl-4-bora-3a,4a-diaza-s-indacene) has been carried out to investigate its key photophysical properties as a potential triplet photosensitizer capable of generating singlet oxygen. Multireference CASPT2 and CASSCF methods have been used to calculate vertical excitation energies and spin-orbit couplings (SOCs), respectively, in a model (mono-iodinated BODIPY) molecule to assess the applicability of the single-reference second-order algebraic diagrammatic construction, ADC(2), method to this and similar molecules. Subsequently, time-dependent density functional theory (TD-DFT), possibly within the Tamm-Dancoff approximation (TDA), using several exchange-correlation functionals has been tested on I-BODIPY against ADC(2), both employing a basis set with a two-component pseudopotential on the iodine atoms.
View Article and Find Full Text PDFNat Commun
March 2025
Division of Physics, Mathematics, and Astronomy, California Institute of Technology, Pasadena, CA, 91125, USA.
Disorder is known to have a profound influence on classical phase transitions, and it is anticipated to be even more important for quantum phase transitions. However, experimental investigation of the influence of disorder on phase transitions normally requires numerous samples over the range of disorder. Here, we investigate the field-driven quantum phase transition in the antiferromagnet LiErF.
View Article and Find Full Text PDFJ Chem Phys
March 2025
Department of Mechanical Engineering, The University of Memphis, Memphis, Tennessee 38152, USA.
In this computational study, we self-consistently calculate the rate constants of mutual neutralization reactions by incorporating the electron transfer probability, using Landau-Zener state transition theory with inputs derived from ab initio quantum chemistry calculations, into classical trajectory simulations. Electronic structure calculations are done using correlation consistent basis sets with multi-reference configuration interaction to map all the molecular electronic states below the ion-dissociation limit as a function of the distance between the reacting species. Our electronic structure calculations have been significantly improved from our previous work [Liu et al.
View Article and Find Full Text PDFAnal Chem
March 2025
State Key Laboratory of Environmental Chemistry and Eco-Toxicology, Research Center for Eco-Environmental Sciences, Chinese Academy of Sciences, 18 Shuangqing Road, P.O. Box 2871, Beijing 100085, China.
Luminol-based chemiluminescence (CL) systems, as a powerful tool for bioanalysis, are limited owing to their weak CL intensity and self-decomposition of the classic oxidant HO. Herein, we introduced a new luminol CL enhancer, the natural light-driven photocatalyst MIL-100(Fe)/TiO, for the selective determination of dopamine (DA). By employing MIL-100(Fe)/TiO for the first time as an efficient enhancer, the MIL-100(Fe)/TiO-luminol CL intensity was 100 times higher than that of the classical HO-luminol system.
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