The goal of the Entropy and the Quantum schools has been to introduce young researchers to some of the exciting current topics in mathematical physics. These topics often involve analytic techniques ...that can easily be understood with a dose of physical intuition. In March of 2010, four beautiful lectures were delivered on the campus of the University of Arizona. They included Isoperimetric Inequalities for Eigenvalues of the Laplacian by Rafael Benguria, Universality of Wigner Random Matrices by Laszlo Erdos, Kinetic Theory and the Kac Master Equation by Michael Loss, and Localization in Disordered Media by Gunter Stolz. Additionally, there were talks by other senior scientists and a number of interesting presentations by junior participants. The range of the subjects and the enthusiasm of the young speakers are testimony to the great vitality of this field, and the lecture notes in this volume reflect well the diversity of this school.
The Debye–Hückel (DH) formalism of bulk electrolytes equivalent to the Gaussian-level closure of the electrostatic Schwinger–Dyson identities without the interionic hard-core (HC) coupling is ...extended via the cumulant treatment of these equations augmented by HC interactions. By comparing the monovalent ion activity and pressure predictions of our cumulant-corrected DH (CCDH) theory with hypernetted-chain results and Monte Carlo simulations from the literature, we show that this rectification extends the accuracy of the DH formalism from submolar to molar salt concentrations. In the case of internal energies or the general case of divalent electrolytes mainly governed by charge correlations, the improved accuracy of the CCDH theory is limited to submolar ion concentrations. Comparison with experimental data from the literature shows that, via the adjustment of the hydrated ion radii, CCDH formalism can equally reproduce the nonuniform effect of salt increment on the ionic activity coefficients up to molar concentrations. The inequality satisfied by these HC sizes coincides with the cationic branch of the Hofmeister series.
Accurate prediction of the pK a’s of protein residues is crucial to many applications in biological simulation and drug discovery. Here, we present the use of free energy perturbation (FEP) ...calculations for the prediction of single-protein residue pK a values. We begin with an initial set of 191 residues with experimentally determined pK a values. To isolate sampling limitations from force field inaccuracies, we develop an algorithm to classify residues whose environments are significantly affected by crystal packing effects. We then report an approach to identify buried histidines that require significant sampling beyond what is achieved in typical FEP calculations. We therefore define a clean data set not requiring algorithms capable of predicting major conformational changes on which other pK a prediction methods can be tested. On this data set, we report an RMSE of 0.76 pK a units for 35 ASP residues, 0.51 pK a units for 44 GLU residues, and 0.67 pK a units for 76 HIS residues.
The complexity of many biological, social and technological systems stems from the richness of the interactions among their units. Over the past decades, a variety of complex systems has been ...successfully described as networks whose interacting pairs of nodes are connected by links. Yet, from human communications to chemical reactions and ecological systems, interactions can often occur in groups of three or more nodes and cannot be described simply in terms of dyads. Until recently little attention has been devoted to the higher-order architecture of real complex systems. However, a mounting body of evidence is showing that taking the higher-order structure of these systems into account can enhance our modeling capacities and help us understand and predict their dynamical behavior. Here we present a complete overview of the emerging field of networks beyond pairwise interactions. We discuss how to represent higher-order interactions and introduce the different frameworks used to describe higher-order systems, highlighting the links between the existing concepts and representations. We review the measures designed to characterize the structure of these systems and the models proposed to generate synthetic structures, such as random and growing bipartite graphs, hypergraphs and simplicial complexes. We introduce the rapidly growing research on higher-order dynamical systems and dynamical topology, discussing the relations between higher-order interactions and collective behavior. We focus in particular on new emergent phenomena characterizing dynamical processes, such as diffusion, synchronization, spreading, social dynamics and games, when extended beyond pairwise interactions. We conclude with a summary of empirical applications, and an outlook on current modeling and conceptual frontiers.
Complex networks have become the main paradigm for modelling the dynamics of interacting systems. However, networks are intrinsically limited to describing pairwise interactions, whereas real-world ...systems are often characterized by higher-order interactions involving groups of three or more units. Higher-order structures, such as hypergraphs and simplicial complexes, are therefore a better tool to map the real organization of many social, biological and man-made systems. Here, we highlight recent evidence of collective behaviours induced by higher-order interactions, and we outline three key challenges for the physics of higher-order systems.Network representations of complex systems are limited to pairwise interactions, but real-world systems often involve higher-order interactions. This Perspective looks at the new physics emerging from attempts to characterize these interactions.
The presence of noise or the interaction with an environment can radically change the dynamics of observables of an otherwise isolated quantum system. We derive a bound on the speed with which ...observables of open quantum systems evolve. This speed limit is divided into Mandelstam and Tamm’s original time-energy uncertainty relation and a time-information uncertainty relation recently derived for classical systems, and both are generalized to open quantum systems. By isolating the coherent and incoherent contributions to the system dynamics, we derive both lower and upper bounds on the speed of evolution. We prove that the latter provide tighter limits on the speed of observables than previously known quantum speed limits and that a preferred basis of speed operators serves to completely characterize the observables that saturate the speed limits. We use this construction to bound the effect of incoherent dynamics on the evolution of an observable and to find the Hamiltonian that gives the maximum coherent speedup to the evolution of an observable.
Majorana bosons, that is, tight bosonic analogs of the Majorana fermionic quasiparticles of condensed-matter physics, are forbidden for gapped free bosonic matter within a standard Hamiltonian ...scenario. We show how the interplay between dynamical metastability and nontrivial bulk topology makes their emergence possible in noninteracting bosonic chains undergoing Markovian dissipation. This leads to a distinctive form of topological metastability, whereby a conserved Majorana boson localized on one edge is paired, in general, with a symmetry generator localized on the opposite edge. We argue that Majorana bosons are robust against disorder and identifiable by signatures in the zero-frequency steady-state power spectrum. Our results suggest that symmetry-protected topological phases for free bosons may arise in transient metastable regimes, which persist over practical timescales.
We study the local dynamical fluctuations in glass-forming models of particles embedded in d-dimensional space, in the mean-field limit of d→∞. Our analytical calculation reveals that single-particle ...observables, such as squared particle displacements, display divergent fluctuations around the dynamical (or mode-coupling) transition, due to the emergence of nontrivial correlations between displacements along different directions. This effect notably gives rise to a divergent non-Gaussian parameter, α_{2}. The d→∞ local dynamics therefore becomes quite rich upon approaching the glass transition. The finite-d remnant of this phenomenon further provides a long sought-after, first-principle explanation for the growth of α_{2} around the glass transition that is not based on multiparticle correlations.
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