Can Density Matrix Embedding Theory with the Complete Activate Space Self-Consistent Field Solver Describe Single and Double Bond Breaking in Molecular Systems?

Density matrix embedding theory (DMET) [Phys. Rev. Lett.2012, 109, 186404] has been demonstrated as an efficient wave-function-based embedding method to treat extended systems. Despite its success in many quantum lattice models, the extension of DMET to real chemical systems has been tested only on selected cases. Herein, we introduce the use of the complete active space self-consistent field (CASSCF) method as a correlated impurity solver for DMET, leading to a method called CAS-DMET. We test its performance in describing the dissociation of a H-H single bond in a H10 ring model system and an N=N double bond in azomethane (CH3-N=N-CH3) and pentyldiazene (CH3(CH2)4-N=NH). We find that the performance of CAS-DMET is comparable to CASSCF with different active space choices when single-embedding DMET corresponding to only one embedding problem for the system is used. When multiple embedding problems are used for the system, the CAS-DMET is in a good agreement with CASSCF for the geometries around the equilibrium, but not in equal agreement at bond dissociation.Comment: 28 pages, 9 figures, TOC graphi

A Contraction Theory Approach to Stochastic Incremental Stability

We investigate the incremental stability properties of It\^o stochastic dynamical systems. Specifically, we derive a stochastic version of nonlinear contraction theory that provides a bound on the mean square distance between any two trajectories of a stochastically contracting system. This bound can be expressed as a function of the noise intensity and the contraction rate of the noise-free system. We illustrate these results in the contexts of stochastic nonlinear observers design and stochastic synchronization.Comment: 23 pages, 2 figure

Non-sterile electroweak-scale right-handed neutrinos and the dual nature of the 125-GeV scalar

Can, and under which conditions, the 125-\gev SM-like scalar with the signal strengths for its decays into $W^{+}W^{-}$, $ZZ$, $\gamma \gamma$, $b \bar{b}$ and $\tau \bar{\tau}$ being consistent with experiments be accommodated in models that go beyond the Standard Model? Is it truly what it appears to be, namely the SM Higgs boson, or could it be quite different? A minimal extension of the original electroweak-scale right-handed neutrino model, in which right-handed neutrinos naturally obtain electroweak-scale masses, shows a scalar spectrum which includes either the 125-\gev SM-like scalar or a scalar which is quite {\em unlike} that of the Standard Model, both of which possessing signal strengths compatible with experiment. In other words, the 125-\gev scalar could be an {\em impostor}.Comment: 36 double-column pages, 13 Figures, 9 Tables. Typos corrected. Version to appear in Nuclear Physics

The Self-Organization of Interaction Networks for Nature-Inspired Optimization

Over the last decade, significant progress has been made in understanding complex biological systems, however there have been few attempts at incorporating this knowledge into nature inspired optimization algorithms. In this paper, we present a first attempt at incorporating some of the basic structural properties of complex biological systems which are believed to be necessary preconditions for system qualities such as robustness. In particular, we focus on two important conditions missing in Evolutionary Algorithm populations; a self-organized definition of locality and interaction epistasis. We demonstrate that these two features, when combined, provide algorithm behaviors not observed in the canonical Evolutionary Algorithm or in Evolutionary Algorithms with structured populations such as the Cellular Genetic Algorithm. The most noticeable change in algorithm behavior is an unprecedented capacity for sustainable coexistence of genetically distinct individuals within a single population. This capacity for sustained genetic diversity is not imposed on the population but instead emerges as a natural consequence of the dynamics of the system

Use of statistical outlier detection method in adaptive evolutionary algorithms

In this paper, the issue of adapting probabilities for Evolutionary Algorithm (EA) search operators is revisited. A framework is devised for distinguishing between measurements of performance and the interpretation of those measurements for purposes of adaptation. Several examples of measurements and statistical interpretations are provided. Probability value adaptation is tested using an EA with 10 search operators against 10 test problems with results indicating that both the type of measurement and its statistical interpretation play significant roles in EA performance. We also find that selecting operators based on the prevalence of outliers rather than on average performance is able to provide considerable improvements to adaptive methods and soundly outperforms the non-adaptive case