Related papers: A multiple replica approach to simulate reactive t…
We propose quantization relationships which would let us describe and solution problems originated by conflicting or cooperative behaviors among the members of a system from the point of view of quantum mechanical interactions. The quantum…
Reactive synthesis is a technology for the automatic construction of reactive systems from logical specifications. In these lecture notes, we study different algorithms for the reactive synthesis problem of linear-time temporal logic (LTL).…
Reaction paths and probabilities are inferred, in a usual Monte Carlo or Molecular Dynamic simulation, directly from the evolution of the positions of the particles. The process becomes time-consuming in many interesting cases in which the…
Due to the time scale problem, rare events are not accessible by straight forward molecular dynamics. The presence of multiple reaction channels complicates the problem even further. The feasibility of the standard free energy based methods…
The assessment of reactive power demand plays an instrumental role in power system planning. This paper presents a methodology for calculating reactive power demand based on a two-step approach. Unlike existing methodologies in the…
A semiclassical method of complex trajectories for the calculation of the tunneling exponent in systems with many degrees of freedom is further developed. It is supplemented with an easily implementable technique, which enables one to…
We develop a novel method of replica-exchange molecular dynamics (REMD) simulation, mass-scaling REMD (MSREMD) method, which improves trajectory accuracy at high temperatures, and thereby contributes to numerical stability. In addition, the…
This paper introduces a novel algorithm for multiagent offline trajectory generation based on distributed model predictive control. Central to the algorithm's scalability and success is the development of an on-demand collision avoidance…
We propose an efficient method to compute reaction rate constants of thermally activated processes occurring in many-body systems at finite temperature. The method consists in two steps: first, paths are sampled using a transition path…
Large molecular dynamics simulations (millions of atoms, tens of microseconds, thousands of processors) hit the strong scalability wall: simulation on twice as many processors does not take half the time. Inspired by large N-body space…
Application of the information-theoretic Maximum Caliber principle to the microtrajectories of a two-state system shows that the determination of key dynamical quantities can be mapped onto the evaluation of properties of the 1-D Ising…
We propose two efficient algorithms for configurational sampling of systems with rough energy landscape. The first one is a new method for the determination of the multicanonical weight factor. In this method a short replica-exchange…
We introduce a novel model for active particles with short-range aligning interactions and study their behaviour in crowded environments using numerical simulations. When only active particles are present, we observe a transition from a…
Most passivity based trajectory tracking algorithms for mechanical systems can only stabilise reference trajectories that have constant energy. This paper overcomes this limitation by deriving a single variable Hamiltonian model for the…
Based on multiple parallel short molecular dynamics simulation trajectories, we designed the reweighted ensemble dynamics (RED) method to more efficiently sample complex (biopolymer) systems, and to explore their hierarchical metastable…
Transition State Theory is a central cornerstone in reaction dynamics. Its key step is the identification of a dividing surface that is crossed only once by all reactive trajectories. This assumption is often badly violated, especially when…
A numerical method to efficiently solve for mixing and reaction of scalars in a two-dimensional flow field at large P\'eclet numbers but otherwise arbitrary Damk\"ohler numbers is reported. We consider a strip of one reactant in a pool of…
Contact-based decision and planning methods are becoming increasingly important to endow higher levels of autonomy for legged robots. Formal synthesis methods derived from symbolic systems have great potential for reasoning about high-level…
We use replicator dynamics to study an iterated prisoners' dilemma game with memory. In this study, we investigate the characteristics of all 32 possible strategies with a single-step memory by observing the results when each strategy…
We consider a simple but important class of metastable discrete time Markov chains, which we call perturbed Markov chains. Basically, we assume that the transition matrices depend on a parameter $\varepsilon$, and converge as $\varepsilon$.…