Laboratory for Neutron Scattering and Imaging, Paul Scherrer Institut, 5232 Villigen, Switzerland.
Published: August 2023
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Article Abstract
The microscopic mechanism of heavy band formation, relevant for unconventional superconductivity in CeCoIn and other Ce-based heavy fermion materials, depends strongly on the efficiency with which electrons are delocalized from the rare earth sites and participate in a Kondo lattice. Replacing Ce (4, = 5/2) with Sm (4, = 5/2), we show that a combination of the crystal electric field and on-site Coulomb repulsion causes SmCoIn to exhibit a Γ ground state similar to CeCoIn with multiple electrons. We show that with this single-ion ground state, SmCoIn exhibits a temperature-induced valence crossover consistent with a Kondo scenario, leading to increased delocalization of holes below a temperature scale set by the crystal field, ≈ 60 K. Our result provides evidence that in the case of many electrons, the crystal field remains the dominant tuning knob in controlling the efficiency of delocalization near a heavy fermion quantum critical point, and additionally clarifies that charge fluctuations play a general role in the ground state of "115" materials.
Theoretical Chemistry Lab, Unit of Theoretical and Structural Physical Chemistry, Namur Institute of Structured Matter, University of Namur, Rue de Bruxelles, 61, Namur B-5000, Belgium.
The Doktorov's quantum algorithm has been enacted in combination with time-dependent density functional theory (TD-DFT) to simulate the vibronic structure of the UV/visible absorption spectra of the phenol and phenolate molecules. On the one hand, DFT and TD-DFT are employed with classical algorithms to calculate the ground and excited-state electronic structures as well as their vibrational frequencies and normal modes, whereas, on the other hand, quantum algorithms are employed for evaluating the vibrational transition intensities. In comparison to a previous study, , 128, 4369-4377, which demonstrated Doktorov's quantum algorithm as a proof of concept to predict the vibronic structure of ionization spectra, it is applied here to medium-size molecules with more than 30 vibrational normal modes, without accounting for Duschinsky rotations due to software limitations.
Background: Convenience, privacy, and cost-effectiveness associated with web-based data collection have facilitated the recent expansion of web-based survey research. Importantly, however, practical benefits of web-based survey research, to scientists and participants alike, are being overshadowed by the dramatic rise in suspicious and fraudulent survey submissions. Misinformation associated with survey fraud compromises data quality and data integrity with important implications for scientific conclusions, clinical practice, and social benefit.
We present a polarizable embedding quantum mechanics/molecular mechanics (QM/MM) framework for ground- and excited-state Complete Active Space Self-Consistent Field (CASSCF) calculations on molecules within complex environments, such as biological systems. These environments are modeled using the AMOEBA polarizable force field. This approach is implemented by integrating the OpenMMPol library with the CFour quantum chemistry software suite.
Facial landmarks, widely studied in human affective computing, are beginning to gain interest in the animal domain. Specifically, landmark-based geometric morphometric methods have been used to objectively assess facial expressions in cats, focusing on pain recognition and the impact of breed-specific morphology on facial signaling. These methods employed a 48-landmark scheme grounded in cat facial anatomy.
U-shaped networks and its variants have demonstrated exceptional results for medical image segmentation. In this paper, we propose a novel dual self-distillation (DSD) framework for U-shaped networks for 3D medical image segmentation. DSD distills knowledge from the ground-truth segmentation labels to the decoder layers and also between the encoder and decoder layers of a single U-shaped network.
