Compact Labelings For Efficient First-Order Model-Checking

We consider graph properties that can be checked from labels, i.e., bit sequences, of logarithmic length attached to vertices. We prove that there exists such a labeling for checking a first-order formula with free set variables in the graphs of every class that is \emph{nicely locally cwd-decomposable}. This notion generalizes that of a \emph{nicely locally tree-decomposable} class. The graphs of such classes can be covered by graphs of bounded \emph{clique-width} with limited overlaps. We also consider such labelings for \emph{bounded} first-order formulas on graph classes of \emph{bounded expansion}. Some of these results are extended to counting queries

Network Decontamination

The Network Decontamination problem consists in coordinating a team of mobile agents in order to clean a contaminated network. The problem is actually equivalent to tracking and capturing an invisible and arbitrarily fast fugitive. This problem has natural applications in network security in computer science or in robotics for search or pursuit-evasion missions. In this Chapter, we focus on networks modeled by graphs. Many different objectives have been studied in this context, the main one being the minimization of the number of mobile agents necessary to clean a contaminated network. Another important aspect is that this optimization problem has a deep graph-theoretical interpretation. Network decontamination and, more precisely, graph searching models, provide nice algorithmic interpretations of fundamental concepts in the Graph Minors theory by Robertson and Seymour. For all these reasons, graph searching variants have been widely studied since their introduction by Breish (1967) and mathematical formaliza-tions by Parsons (1978) and Petrov (1982). This chapter consists of an overview of algorithmic results on graph de-contamination and graph searching

Different Flavors of Nonadiabatic Molecular Dynamics

The Born‐Oppenheimer approximation constitutes a cornerstone of our understanding of molecules and their reactivity, partly because it introduces a somewhat simplified representation of the molecular wavefunction. However, when a molecule absorbs light containing enough energy to trigger an electronic transition, the simplistic nature of the molecular wavefunction offered by the Born‐Oppenheimer approximation breaks down as a result of the now non‐negligible coupling between nuclear and electronic motion, often coined nonadiabatic couplings. Hence, the description of nonadiabatic processes implies a change in our representation of the molecular wavefunction, leading eventually to the design of new theoretical tools to describe the fate of an electronically‐excited molecule. This Overview focuses on this quantity—the total molecular wavefunction—and the different approaches proposed to describe theoretically this complicated object in non‐Born‐Oppenheimer conditions, namely the Born‐Huang and Exact‐Factorization representations. The way each representation depicts the appearance of nonadiabatic effects is then revealed by using a model of a coupled proton–electron transfer reaction. Applying approximations to the formally exact equations of motion obtained within each representation leads to the derivation, or proposition, of different strategies to simulate the nonadiabatic dynamics of molecules. Approaches like quantum dynamics with fixed and time‐dependent grids, traveling basis functions, or mixed quantum/classical like surface hopping, Ehrenfest dynamics, or coupled‐trajectory schemes are described in this Overview