Quantifying the eigenvalue spectra of large random matrices allows one to understand the factors that contribute to the stability of dynamical systems with many interacting components. This work explores the effect that the interaction network between components has on the eigenvalue spectrum. We build on previous results, which usually only take into account the mean degree of the network, by allowing for nontrivial network degree heterogeneity. We derive closed-form expressions for the eigenvalue spectrum of the adjacency matrix of a general weighted and directed network. Using these results, which are valid for any large well-connected complex network, we then derive compact formulas for the corrections (due to nonzero network heterogeneity) to well-known results in random matrix theory. Specifically, we derive modified versions of the Wigner semicircle law, the Girko circle law, and the elliptic law and any outlier eigenvalues. We also derive a surprisingly neat analytical expression for the eigenvalue density of a directed Barabási-Albert network. We are thus able to deduce that network heterogeneity is mostly a destabilizing influence in complex dynamical systems.
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http://dx.doi.org/10.1103/PhysRevE.106.064302 | DOI Listing |
J Chem Theory Comput
January 2025
Research Unit of Structural Chemistry & Computational Biophysics, Leibniz-Forschungsinstitut für Molekulare Pharmakologie, Berlin 13125, Germany.
Density functional theory (DFT) calculations have emerged as a powerful theoretical toolbox for interpreting and analyzing the experimental nuclear magnetic resonance (NMR) spectra of chemical compounds. While DFT has been extensively used and benchmarked for isotropic NMR observables, the evaluation of the full chemical shielding tensor, which is necessary for interpreting residual chemical shift anisotropy (RCSA), has received much less attention, despite its recent applications in the structural elucidation of organic molecules. In this study, we present a comprehensive benchmark of carbon shielding anisotropies based on coupled cluster reference tensors taken from the NS372 benchmark data set.
View Article and Find Full Text PDFJ Chem Theory Comput
December 2024
Materials Science Division, Argonne National Laboratory, Lemont, Illinois 60439, United States.
We present a massively parallel GPU-accelerated implementation of the Bethe-Salpeter equation (BSE) for the calculation of the vertical excitation energies (VEEs) and optical absorption spectra of condensed and molecular systems, starting from single-particle eigenvalues and eigenvectors obtained with density functional theory. The algorithms adopted here circumvent the slowly converging sums over empty and occupied states and the inversion of large dielectric matrices through a density matrix perturbation theory approach and a low-rank decomposition of the screened Coulomb interaction, respectively. Further computational savings are achieved by exploiting the nearsightedness of the density matrix of semiconductors and insulators to reduce the number of screened Coulomb integrals.
View Article and Find Full Text PDFNat Commun
December 2024
Department of Physics, Queens College of the City University of New York, Flushing, New York, 11367, USA.
The quantum conductance and its classical wave analogue, the transmittance, are given by the sum of the eigenvalues of the transmission matrix. However, neither measurements nor theoretical analysis of the transmission eigenchannels have been carried out to explain the dips in conductance found in simulations as new channels are introduced. Here, we measure the microwave transmission matrices of random waveguides and find the spectra of all transmission eigenvalues, even at dips in the lowest transmission eigenchannel that are orders of magnitude below the noise in the transmission matrix.
View Article and Find Full Text PDFPhys Rev Lett
November 2024
Center for Theoretical Physics, Sloane Physics Laboratory, Yale University, New Haven, Connecticut 06520, USA.
Nuclear energy levels are usually calculated using conventional diagonalization methods in the framework of the configuration-interaction (CI) shell model but these methods are prohibited in very large model spaces. The shell model Monte Carlo (SMMC) method is a powerful technique for calculating thermal and ground-state observables of nuclei in very large model spaces, but it is challenging to extract nuclear spectra in this approach. We present a novel method to extract within SMMC low-lying energy levels for given values of a set of good quantum numbers such as spin and parity.
View Article and Find Full Text PDFEntropy (Basel)
October 2024
Beijing National Laboratory for Condensed Matter Physics, Institute of Physics, Chinese Academy of Sciences, Beijing 100190, China.
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