Related papers: Charge transport through interfaces: a tight-bindi…
We present the symmetry labelling of all electron bands in graphene obtained by combining numerical band calculations and analytical analysis based on group theory. The latter was performed both in the framework of the (nearly) free…
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…
Flat band (FB) systems provide ideal playgrounds for studying correlation physics, whereas multi-orbital characteristics in real materials are distinguished from most simple FB models. Here, we propose a systematic and versatile framework…
Using Molecular Dynamics (MD) and Monte Carlo (MC) simulations interfacial properties of crystal-fluid interfaces are investigated for the hard sphere system and the one-component metallic system Ni (the latter modeled by a potential of the…
Isotropic XX models of one-dimensional spin-1/2 chains are investigated with the aim to elucidate the formal structure and the physical properties that allow these systems to act as channels for long-distance, high-fidelity quantum…
We present an exactly solvable random-subcube model inspired by the structure of hard constraint satisfaction and optimization problems. Our model reproduces the structure of the solution space of the random k-satisfiability and k-coloring…
To study the ballistic transport of charge carriers in nano-structured quantum devices, a highly efficient numerical technique is developed, which provides continuous transmission spectra for arbitrarily complex potential geometries in two…
Complex molecules and mesoscopic structures are naturally described by general networks of elementary building blocks and tight-binding is one of the simplest quantum model suitable for studying the physical properties arising from the…
Time-varying guiding structures introduce an additional degree of freedom, besides spatial-variation, that enables better control over the guided wave in a device. Periodically time-modulated structures which are usually considered enable…
We demonstrate conditional entanglement swapping, i.e. teleportation of entanglement, between time-bin qubits at the telecommunication wavelength of 1536.4 nm with high fidelity of 87\%. Our system is deployable, utilizing modular,…
In mixed quantum-classical simulations of molecule-metal surface interactions, the discretization of the metallic electronic continuum typically results in a closed-system representation that fails to capture the open-system nature of the…
Predicting the fate of an interacting system in the limit where the electronic bandwidth is quenched is often highly non-trivial. The complex interplay between interactions and quantum fluctuations driven by the band geometry can drive…
State of the art quantum transport models for semiconductor nanodevices attribute negative (positive) unit charges to states of the conduction (valence) band. Hybrid states that enable band-to-band tunneling are subject to interpolation…
In our previous paper (Phys. Rev. B {\bf 89}, 165430 (2014)) we have found that in graphene, in distinction to the four occupied bands, which can be described by the simple tight-binding model (TBM) with four atomic orbitals per atom, the…
Interfaces formed by two different organic semiconductors often exhibit a large conductivity, originating from transfer of charge between the constituent materials. The precise mechanisms driving charge transfer and determining its…
The electronic transport properties of heavy-fermion systems were calculated based on a semiphenomenological approach to the lattice non-crossing approximation in the limit of infinite local correlations augmented by crystal-field effects.…
Interfaces impede heat flow in micro/nanostructured systems. Conventional theories for interfacial thermal transport were derived based on bulk phonon properties of the materials making up the interface without explicitly considering the…
First-principles electronic structure calculations have been very useful in understanding some of the properties of the new iron-based superconductors. Further explorations of the role of the individual atomic orbitals in explaining various…
We investigate a number of simple toy models to explore interesting relationships between dynamics and typicality. We start with an infinite model that has been proposed as an illustration of how non-ergodic dynamics can produce interesting…
We present a simple model for electron transport in semiconductor devices that exhibit tunneling between the conduction and valence bands. The model is derived within the usual Bloch-Wannier formalism by a k-expansion, and is formulated in…