Double Exchange model for nanoscopic clusters

We solve the double exchange model on nanoscopic clusters exactly, and specifically consider a six-site benzene-like nanocluster. This simple model is an ideal testbed for studying magnetism in nanoclusters and for validating approximations such as the dynamical mean field theory (DMFT). Non-local correlations arise between neighboring localized spins due to the Hund's rule coupling, favoring a short-range magnetic order of ferro- or antiferromagnetic type. For a geometry with more neighboring sites or a sufficiently strong hybridization between leads and the nanocluster, these non-local correlations are less relevant, and DMFT can be applied reliably.Comment: 9 pages, 9 figures, 1 tabl

Transient model of hydrogen/oxygen reactor

Numerical analysis of effects of transient response in catalytic ignition system to promote hydrogen-oxygen combustio

A Formalization of Robustness for Deep Neural Networks

Deep neural networks have been shown to lack robustness to small input perturbations. The process of generating the perturbations that expose the lack of robustness of neural networks is known as adversarial input generation. This process depends on the goals and capabilities of the adversary, In this paper, we propose a unifying formalization of the adversarial input generation process from a formal methods perspective. We provide a definition of robustness that is general enough to capture different formulations. The expressiveness of our formalization is shown by modeling and comparing a variety of adversarial attack techniques

Efficient and accurate determination of lattice-vacancy diffusion coefficients via non equilibrium ab initio molecular dynamics

We revisit the color-diffusion algorithm [P. C. Aeberhard et al., Phys. Rev. Lett. 108, 095901 (2012)] in nonequilibrium ab initio molecular dynamics (NE-AIMD), and propose a simple efficient approach for the estimation of monovacancy jump rates in crystalline solids at temperatures well below melting. Color-diffusion applied to monovacancy migration entails that one lattice atom (colored-atom) is accelerated toward the neighboring defect-site by an external constant force F. Considering bcc molybdenum between 1000 and 2800 K as a model system, NE-AIMD results show that the colored-atom jump rate k_{NE} increases exponentially with the force intensity F, up to F values far beyond the linear-fitting regime employed previously. Using a simple model, we derive an analytical expression which reproduces the observed k_{NE}(F) dependence on F. Equilibrium rates extrapolated by NE-AIMD results are in excellent agreement with those of unconstrained dynamics. The gain in computational efficiency achieved with our approach increases rapidly with decreasing temperatures, and reaches a factor of four orders of magnitude at the lowest temperature considered in the present study