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Partition Function Zeros of the Frustrated - Ising Model on the Honeycomb Lattice.
Entropy (Basel)
October 2024
Institut für Theoretische Physik, Leipzig University, IPF 231101, 04081 Leipzig, Germany.
We study the zeros of the partition function in the complex temperature plane (Fisher zeros) and in the complex external field plane (Lee-Yang zeros) of a frustrated Ising model with competing nearest-neighbor (J1>0) and next-nearest-neighbor (J2<0) interactions on the honeycomb lattice. We consider the finite-size scaling (FSS) of the leading Fisher and Lee-Yang zeros as determined from a cumulant method and compare it to a traditional scaling analysis based on the logarithmic derivative of the magnetization ∂ln⟨|M|⟩/∂β and the magnetic susceptibility χ. While for this model both FSS approaches are subject to strong corrections to scaling induced by the frustration, their behavior is rather different, in particular as the ratio R=J2/J1 is varied.
View Article and Find Full Text PDFExploring the exact limits of the real-time equation-of-motion coupled cluster cumulant Green's functions.
J Chem Phys
November 2024
Physical and Computational Science Directorate, Pacific Northwest National Laboratory, Richland, Washington 99354, USA.
Article Synopsis
- The paper reviews the real-time equation-of-motion coupled-cluster (RT-EOM-CC) cumulant Green's function approach, highlighting its potential uses and limitations compared to the original time-dependent coupled cluster (TDCC) method.
- An enhanced double TDCC ansatz is proposed to improve accuracy in expansion limits, while a new cluster-analysis method is introduced to better identify peaks in the spectral function, especially useful for understanding complex many-body effects.
- Initial tests apply this RT-EOM-CC approach to single impurity Anderson models, allowing for comparisons with other Green's function methods to evaluate effectiveness and accuracy in producing impurity Green's functions.
High-order image correlation spectroscopy (HICS) or related image-based cumulant analysis of emitter species are important for identifying properties and concentrations of biomolecules or nanoparticles. However, lack of a thorough parameter space test limits its use in full potential. The current study focused on mapping accuracy bounds of bimodal species concentration space by simulating and analysing more than 2 × 10 images (∼10 data points).
View Article and Find Full Text PDFA Gram-Charlier Analysis of Scattering to Describe Nonideal Polymer Conformations.
Macromolecules
October 2024
Department of Chemical Engineering, University of California Santa Barbara, Santa Barbara, California 93106-5080, United States.
Article Synopsis
- The paper critiques the common assumption that polymer chains follow a Gaussian configuration, noting that this assumption often fails for polymers with complex structures or during deformation.
- It introduces a new method called moments analysis using the Gram-Charlier expansion, which allows for better description of non-Gaussian polymer conformations by focusing on cumulants derived from segment density distribution functions.
- This approach enables researchers to "fingerprint" the unique conformation distributions of polymers at both equilibrium and non-equilibrium states, potentially improving the understanding of nonideal polymer behaviors and their properties.
Mori generalized master equations offer an efficient route to predict and interpret polaron transport.
Chem Sci
September 2024
Department of Chemistry, University of Colorado Boulder Boulder CO 80309 USA
Predicting how a material's microscopic structure and dynamics determine its transport properties remains a fundamental challenge. To alleviate this task's often prohibitive computational expense, we propose a Mori-based generalized quantum master equation (GQME) to predict the frequency-resolved conductivity of small-polaron forming systems described by the dispersive Holstein model. Unlike previous GQME-based approaches to transport that scale with the system size and only give access to the DC conductivity, our method requires only one calculation and yields both the DC and AC mobilities.
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