A phenomenological position and energy resolving Lindblad approach to quantum kinetics

A general theoretical approach to study the quantum kinetics in a system coupled to a bath is proposed. Starting with the microscopic interaction, a Lindblad master equation is established, which goes beyond the common secular approximation. This allows for the treatment of systems, where coherences are generated by the bath couplings while avoiding the negative occupations occurring in the Bloch-Wangsness-Redfield kinetic equations. The versatility and accuracy of the approach is verified by its application to three entirely different physical systems: (i) electric transport through a double-dot system coupled to electronic reservoirs, (ii) exciton kinetics in coupled chromophores in the presence of a heat bath, and (iii) the simulation of quantum cascade lasers, where the coherent electron transport is established by scattering with phonons and impurities.Comment: accepted version (minor changes with respect to version 1), to appear in Physical Review

Cotunneling renormalization in carbon nanotube quantum dots

We determine the level-shifts induced by cotunneling in a Coulomb blockaded carbon nanotube quantum dot using leading order quasi-degenerate perturbation theory within a single nanotube quartet. It is demonstrated that otherwise degenerate and equally tunnel-coupled $K$ and $K'$ states are mixed by cotunneling and therefore split up in energy except at the particle/hole-symmetric midpoints of the Coulomb diamonds. In the presence of an external magnetic field, we show that cotunneling induces a gate-dependent $g$-factor renormalization, and we outline different scenarios which might be observed experimentally, depending on the values of both intrinsic $KK'$ splitting and spin-orbit coupling.Comment: 12 pages, 7 figure

Transport in serial spinful multiple-dot systems: The role of electron-electron interactions and coherences

Quantum dots are nanoscopic systems, where carriers are confined in all three spatial directions. Such nanoscopic systems are suitable for fundamental studies of quantum mechanics and are candidates for applications such as quantum information processing. It was also proposed that linear arrangements of quantum dots could be used as quantum cascade laser. In this work we study the impact of electron-electron interactions on transport in a spinful serial triple quantum dot system weakly coupled to two leads. We find that due to electron-electron scattering processes the transport is enabled beyond the common single-particle transmission channels. This shows that the scenario in the serial quantum dots intrinsically deviates from layered structures such as quantum cascade lasers, where the presence of well-defined single-particle resonances between neighboring levels are crucial for device operation. Additionally, we check the validity of the Pauli master equation by comparing it with the first-order von Neumann approach. Here we demonstrate that coherences are of relevance if the energy spacing of the eigenstates is smaller than the lead transition rate multiplied by $\hbar$.Comment: 12 pages, 7 figure

Designing π\pi-stacked molecular structures to control heat transport through molecular junctions

We propose and analyze a new way of using $\pi$ stacking to design molecular junctions that either enhance or suppress a phononic heat current, but at the same time remain conductors for an electric current. Such functionality is highly desirable in thermoelectric energy converters, as well as in other electronic components where heat dissipation should be minimized or maximized. We suggest a molecular design consisting of two masses coupled to each other with one mass coupled to each lead. By having a small coupling (spring constant) between the masses, it is possible to either reduce, or perhaps more surprisingly enhance the phonon conductance. We investigate a simple model system to identify optimal parameter regimes and then use first principle calculations to extract model parameters for a number of specific molecular realizations, confirming that our proposal can indeed be realized using standard molecular building blocks.Comment: 5 pages + supplemental material, 3 figure

Yu-Shiba-Rusinov states in phase-biased S-QD-S junctions

We study the effects of a phase difference on Yu-Shiba-Rusinov (YSR) states in a spinful Coulomb-blockaded quantum dot contacted by a superconducting loop. In the limit where charging energy is larger than the superconducting gap, we determine the subgap excitation spectrum, the corresponding supercurrent, and the differential conductance as measured by a normal-metal tunnel probe. In absence of a phase difference only one linear combination of the superconductor lead electrons couples to the spin, which gives a single YSR state. With finite phase difference, however, it is effectively a two-channel scattering problem and therefore an additional state emerges from the gap edge. The energy of the phase-dependent YSR states depend on the gate voltage and one state can cross zero energy twice inside the valley with odd occupancy. These crossings are shifted by the phase difference towards the charge degeneracy points, corresponding to larger exchange couplings. Moreover, the zero-energy crossings give rise to resonant peaks in the differential conductance with magnitude $4e^2/h$. Finally, we demonstrate that the quantum fluctuations of the dot spin do not alter qualitatively any of the results.Comment: 13 pages, 7 figure

QmeQ 1.0: An open-source Python package for calculations of transport through quantum dot devices

QmeQ is an open-source Python package for numerical modeling of transport through quantum dot devices with strong electron-electron interactions using various approximate master equation approaches. The package provides a framework for calculating stationary particle or energy currents driven by differences in chemical potentials or temperatures between the leads which are tunnel coupled to the quantum dots. The electronic structures of the quantum dots are described by their single-particle states and the Coulomb matrix elements between the states. When transport is treated perturbatively to lowest order in the tunneling couplings, the possible approaches are Pauli (classical), first-order Redfield, and first-order von Neumann master equations, and a particular form of the Lindblad equation. When all processes involving two-particle excitations in the leads are of interest, the second-order von Neumann approach can be applied. All these approaches are implemented in QmeQ. We here give an overview of the basic structure of the package, give examples of transport calculations, and outline the range of applicability of the different approximate approaches.Comment: 34 pages, 10 figure