Related papers: Charge transfer through molecular junctions within…
The interaction between electronic and vibrational degrees of freedom is an important mechanism in nonequilibrium charge transport through molecular nanojunctions. While adiabatic polaron-type coupling has been studied in great detail, new…
Quantum spin Hall insulators, recently realized in HgTe/(Hg,Cd)Te quantum wells, support topologically protected, linearly dispersing edge states with spin-momentum locking. A local magnetic exchange field can open a gap for the edge…
We present an {\it ab initio} analysis of electron conduction through a $C_{60}$ molecular device. Charge transfer from the device electrodes to the molecular region is found to play a crucial role in aligning the lowest unoccupied…
The coupling of the charge carriers passing through a molecule bridging two bulky conductors with local vibrational modes of the molecule, gives rise to distinct features in the electronic transport properties on one hand, and to…
In this work - the second of a pair of articles - we consider transport through spatially symmetric quantum dots with leads whose widths or positions do not obey the spatial symmetry. We use the semiclassical theory of transport to find the…
Quantum criticality is the intriguing possibility offered by the laws of quantum mechanics when the wave function of a many-particle physical system is forced to evolve continuously between two distinct, competing ground states. This…
We present a systematic ab-initio study of the length dependence of the thermopower in molecular junctions. The systems under consideration are small saturated and conjugated molecular chains of varying length attached to gold electrodes…
We study theoretically the transfer of quantum information along bends in two-dimensional discrete lattices. Our analysis shows that the fidelity of the transfer decreases considerably, as a result of interactions in the neighbourhood of…
A rigorous QED theory of the spectral line profiles is applied to transition probabilities in few-electron highly charged ions. Interelectron interaction corrections are included as well as radiative corrections. Parity nonconserving (PNC)…
We consider the junction of multiple one-dimensional systems and study how conserved currents transport at the junction. To characterize the transport process, we introduce reflection/transmission coefficients by applying boundary conformal…
We study the low-temperature transport properties of the systems of parallel quantum dots described by the N-impurity Anderson model. We calculate the quasiparticle scattering phase shifts, spectral functions and correlations as a function…
We explore the quantum transmission through open oval shaped quantum dots. The transmission spectra show periodic resonances and, depending on the geometry parameter, a strong suppression of the transmission for low energies. Applying a…
Charge-transfer cold Yb$^+$ + Rb collision dynamics is investigated theoretically using high-level {\it ab initio} potential energy curves, dipole moment functions and nonadiabatic coupling matrix elements. Within the scalar-relativistic…
Colloidal nanocrystal quantum dots (QD) enable the bottom-up assembly of designer solids. Among the multitudinous applications of QD solids, there has been great success in exploiting the tunable optical properties for LED displays,…
In nanoscale junctions the interaction between charge carriers and the local vibrations results in renormalization, damping and heating of the vibrational modes. We here formulate a nonequilibrium Green's functions based theory to describe…
We present a theoretical study of the transport characteristics of molecular junctions, where first-row diatomic molecules are attached to (001) gold and platinum electrodes. We find that the conductance of all of these junctions is of the…
Liquid states theories have emerged as a numerically efficient alternative to costly molecular dynamics simulations of electron transfer reactions in solution. In a recent paper [Chem. Sci., 2019, 10, 2130], we introduced the framework to…
Active transport such as fluid flow is sought in molecular communication to extend coverage, improve reliability, and mitigate interference. Flow models are often over-simplified, assuming one-dimensional diffusion with constant drift.…
Using numerical modeling we study emergence of structure and structure-related nonlinear conduction properties in the self-assembled nanoparticle films. Particularly, we show how different nanoparticle networks emerge within assembly…
We propose a new method for simulating electron dynamics in open quantum systems out of equilibrium, using a finite atomistic model. The proposed method is motivated by the intuitive and practical nature of the driven Liouville von-Neumann…