Reactive Many-Body Expansion for a Protonated Water Cluster.

We generalize the standard many-body expansion technique that is used to approximate the total energy of a molecular system to enable the treatment of chemical reactions by quantum chemical techniques. By considering all possible assignments of atoms to monomer units of the many-body expansion and associating suitable weights with each, we construct a potential energy surface that is a smooth function of the nuclear positions. We derive expressions for this reactive many-body expansion energy and describe an algorithm for its evaluation, which scales polynomially with system size, and therefore will make the method feasible for future condensed phase simulations. We demonstrate the accuracy and smoothness of the resulting potential energy surface on a molecular dynamics trajectory of the protonated water hexamer, using the Hartree-Fock method for the many-body term and Møller-Plesset theory for the low order terms of the many-body expansion.

An extension of slow feature analysis for nonlinear blind source separation

We present and test an extension of slow feature analysis as a novel approach to nonlinear blind source separation. The algorithm relies on temporal correlations and iteratively reconstructs a set of statistically independent sources from arbitrary nonlinear instantaneous mixtures. Simulations show that it is able to invert a complicated nonlinear mixture of two audio signals with a high reliability. The algorithm is based on a mathematical analysis of slow feature analysis for the case of input data that are generated from statistically independent sources. © 2014 Henning Sprekeler, Tiziano Zito and Laurenz Wiskott.