Condensed Matter Physics, Physical and Theoretical Chemistry, Mathematics, Multidisciplinary
3
Scopus Publications
Scopus Publications
Unveiling the relationship between structural and polarization effects on the first hyperpolarizability of a merocyanine dye Ysmailyn Siqueira, Marcelo L. Lyra, Tárcius N. Ramos, Benoît Champagne, Vinícius Manzoni Journal of Chemical Physics, 2022 The nonlinear optical response, more specifically the Hyper-Rayleigh Scattering (HRS) response of the Brooker's merocyanine, has been calculated at the time-dependent density functional theory level and rationalized in terms of the structural changes and polarization effects induced by applied external electric fields. The structural change leads to large changes in the HRS response, while only slight variations were observed due to the polarization effects on the fixed quinoid form. Considering both structural and polarization contributions concurrently, the HRS response is dominated by cooperative behavior of those effects for weak and intermediate electric field strengths. At the same time, the competition between both effects was a crucial factor in the region of strong electric fields. The obtained results can lead to an easier understanding for upcoming studies considering more realistic models of solvents where it is not simple to disentangle these contributions.
Universality classes of the absorbing state transition in a system with interacting static and diffusive populations C. Argolo, Yan Quintino, Y. Siqueira, Iram Gleria, M. L. Lyra Physical Review E Statistical Nonlinear and Soft Matter Physics, 2009 In this work, we study the critical behavior of a one-dimensional model that mimics the propagation of an epidemic process mediated by a density of diffusive individuals which can infect a static population upon contact. We simulate the above model on linear chains to determine the critical density of the diffusive population, above which the system achieves a statistically stationary active state, as a function of two relevant parameters related to the average lifetimes of the diffusive and nondiffusive populations. A finite-size scaling analysis is employed to determine the order parameter and correlation length critical exponents. For high-recovery rates, the critical exponents are compatible with the usual directed percolation universality class. However, in the opposite regime of low-recovery rates, the diffusion is a relevant mechanism responsible for the propagation of the disease and the absorbing state phase transition is governed by a distinct set of critical exponents.