Entropy of random chaotic interval map with noise which causes coarse-graining

Coarse-graining with the relative entropy

Coarse graining

Multiscale simulations For nearly all systems of interest to us, the most transferrable and fundamental description of matter is one that invokes quantum mechanics. At the highest level of accuracy, this amounts to solving Schrodinger’s equation for all of the subatomic particles in a system. Computationally, many approximations need to be made in order to use ab initio methods, and even these ...

Relative Entropy and Optimization-Driven Coarse-Graining Methods in VOTCA

We discuss recent advances of the VOTCA package for systematic coarse-graining. Two methods have been implemented, namely the downhill simplex optimization and the relative entropy minimization. We illustrate the new methods by coarse-graining SPC/E bulk water and more complex water-methanol mixture systems. The CG potentials obtained from both methods are then evaluated by comparing the pair d...

Coarse-Graining Approaches in Univariate Multiscale Sample and Dispersion Entropy

Abstract: The evaluation of complexity in univariate signals has attracted considerable attention in recent years. This is often done using the framework of Multiscale Entropy, which entails two basic steps: coarse-graining to consider multiple temporal scales, and evaluation of irregularity for each of those scales with entropy estimators. Recent developments in the field have proposed modific...

Predictive coarse-graining

Brute-force molecular dynamics simulations are limited by the exuberant number of degrees of freedom and the relatively small time-steps. As a result, only relatively small assemblies of molecules over small time spans are accessible with current and foreseeable computational capabilities. In order to overcome this limitation, coarse-grained models have been proposed which employ a much smaller...