Dynamical symmetry breaking through AI: the dimer self-trapping transition

The nonlinear dimer obtained through the nonlinear Schrödinger equation has been a workhorse for the discovery the role nonlinearity plays in strongly interacting systems. While the analysis of the stationary states demonstrates the onset of a symmetry broken state for some degree of nonlinearity, the full dynamics maps the system into an effective [Formula: see text] model. In this later context, the self-trapping transition is an initial condition-dependent transfer of a classical particle over a barrier set by the nonlinear term. This transition that has been investigated analytically and mathematically is expressed through the hyperbolic limit of Jacobian elliptic functions. The aim of this work is to recapture this transition through the use of methods of Artificial Intelligence (AI). Specifically, we used a physics motivated machine learning model that is shown to be able to capture the original dynamic self-trapping transition and its dependence on initial conditions. Exploitation of this result in the case of the nondegenerate nonlinear dimer gives additional information on the more general dynamics and helps delineate linear from nonlinear localization. This work shows how AI methods may be embedded in physics and provide useful tools for discovery.Boston UniversityFirst author draf

Density functional theory based screening of ternary alkali-transition metal borohydrides: A computational material design project

The dissociation of molecules, even the most simple hydrogen molecule, cannot be described accurately within density functional theory because none of the currently available functionals accounts for strong on-site correlation. This problem led to a discussion of properties that the local Kohn-Sham potential has to satisfy in order to correctly describe strongly correlated systems. We derive an analytic expression for the nontrivial form of the Kohn-Sham potential in between the two fragments for the dissociation of a single bond. We show that the numerical calculations for a one-dimensional two-electron model system indeed approach and reach this limit. It is shown that the functional form of the potential is universal, i.e., independent of the details of the two fragments.We acknowledge funding by the Spanish MEC (Grant No. FIS2007-65702-C02-01), “Grupos Consolidados UPV/EHU del Gobierno Vasco” (Grant No. IT-319-07), and the European Community through e-I3 ETSF project (Grant Agreement No. 211956).Peer reviewe