An approximate method based on adiabatic time dependent density functional theory (TDDFT) is presented, that allows for the description of the electron dynamics in nanoscale junctions under arbitrary time dependent external potentials. In this scheme, the density matrix of the device region is propagated according to the Liouville-von Neumann equation. The semi-infinite leads give rise to dissipative terms in the equation of motion which are calculated from first principles in the wide band limit. In contrast to earlier ab-initio implementations of this formalism, the Hamiltonian is here approximated by a density expansion in the spirit of the density functional based tight-binding (DFTB) method without introducing empirical parameters. Results are presented for two prototypical molecular devices and compared to calculations at the full TDDFT level. The issue of non-existence of a steady state under certain conditions is also briefly touched on.

To explore whether the density-functional theory non-equilibrium Green's function formalism (DFT-NEGF) provides a rigorous framework for quantum transport, we carried out time-dependent density functional theory (TDDFT) calculations of the transient current through two realistic molecular devices, a carbon chain and a benzenediol molecule inbetween two aluminum electrodes. The TDDFT simulations for the steady state current exactly reproduce the results of fully self-consistent DFT-NEGF calculations even beyond linear response. In contrast, sizable differences are found with respect to an equilibrium, non-self-consistent treatment which are related here to differences in the Kohn-Sham and fully interacting susceptibility of the device region. Moreover, earlier analytical conjectures on the equivalence of static and time-dependent approaches in the low bias regime are confirmed with high numerical precision.

Shape morphing is a critical aptitude for the survival of organisms and is determined by anisotropic tissue composition and directional orientation of micro- and nanostructures within cell walls, resulting in different swelling behaviors. Recent efforts have been dedicated to mimicking the behaviors that nature has perfected over billions of years. We present a robust strategy for preparing 3D periodically patterned single-component sodium alginate hydrogel sheets cross-linked with Ca2+ ions, which can reversibly deform and be retained into various desirable inside-out shapes as triggered by biocompatible ions (Na+/Ca2+). By changing the orientations of the patterned microchannels or triggering with Na+/Ca2+ ions, various 3D twisting, tubular, and plant-inspired architectures can be facilely programmed. Not only can the transformation recover their initial shapes reversibly, but also it can keep the designated shapes without continuous stimuli. These inside-out 3D reversible ion-triggered hydrogel transformations shall inspire more attractive applications in tissue engineering, biomedical devices, and soft robotics fields.

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