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Transport properties of asymmetric molecular structure are studied within the kinetic equation approach, taking into consideration the electron interaction in the self-consistent manner (SCF procedure). The device is made of a molecule…
Resonant tunneling in an open mesoscopic quantum dot is proposed as a vehicle to realize a tunable Fermi-edge resonance with variable coupling strength. We solve the x-ray edge problem for a generic nonseparable scatterer and apply it to…
Obtaining highly spin-polarized currents in molecular junctions is crucial and desirable for nanoscale spintronics devices. Motivated by our recent symmetry-based theoretical argument for complete blocking of one spin conductance channel in…
Mean-field molecular dynamics based on path integrals is used to approximate canonical quantum observables for particle systems consisting of nuclei and electrons. A computational bottleneck is the sampling from the Gibbs density of the…
The realization of molecular-based electronic devices depends to a large extent on the ability to mechanically stabilize the involved molecular bonds, while making use of efficient resonant charge transport through the device. Resonant…
Polyatomic molecules equipped with optical cycling centers (OCCs), enabling continuous photon scattering during optical excitation, are exciting candidates for advancing quantum information science. However, as these molecules grow in size…
Destructive quantum interference in molecular junctions might be used to build molecular quantum rulers, allowing to quantify changes in external control parameters electrically. For this reason, it is important to understand which patterns…
With advancing process technologies and booming IoT markets, millimeter-wave CMOS RFICs have been widely developed in re- cent years. Since the performance of CMOS RFICs is very sensi- tive to the precision of the layout, precise placement…
The characteristics of molecular electronic devices are critically determined by metal-organic interfaces, which influence the arrangement of the orbital levels that participate in charge transport. Studies on self-assembled monolayers…
Molecular junctions -- whether actual single molecules in nanowire break junctions or artificial molecules realized in coupled quantum dot devices -- offer unique functionality due to their orbital complexity, strong electron interactions,…
Molecular systems can exhibit a complex, chemically tailorable inner structure which allows for targeting of specific mechanical, electronic and optical properties. At the single-molecule level, two major complementary ways to explore these…
Improved understanding of charge-transport in single molecules is essential for harnessing the potential of molecules e.g. as circuit components at the ultimate size limit. However, interpretation and analysis of the large, stochastic…
Junctions of multiple one-dimensional quantum wires of interacting electrons have received considerable theoretical attention as a basic constituent of quantum circuits. While results have been obtained on these models using bosonization…
We propose the perspective of symmetry-selective resonance of the $\Delta_1$ states in the Fe/MgO/ZnO/MgO/Fe heterostructures, offering a broad landscape to design magnetic tunnel junctions (MTJs) that yield a towering tunnel…
We present a second-order recursive Fermi-operator expansion scheme using mixed precision floating point operations to perform electronic structure calculations using tensor core units. A performance of over 100 teraFLOPs is achieved for…
Quantum interference can profoundly affect charge transport in single molecules, but experiments can usually measure only the conductance at the Fermi energy. Because in general the most pronounced features of the quantum interference are…
In transport calculations for molecular junctions based on density functional theory the choice of exchange and correlation functional may dramatically affect the results. In particular local and semi-local functionals tend to…
Exhaustive study of topological semimetal phases of matter in equilibriated electonic systems and myriad extensions has built upon the foundations laid by earlier introduction and study of the Weyl semimetal, with broad applications in…
The design and control of atomic-scale spin structures constitute major challenges for spin-based quantum technology platforms, including quantum dots, color centers, and molecular spins. Here, we showcase a strategy for designing the…
Understanding quantum tunneling in many-body systems is crucial for advancing quantum technologies and nanoscale device design. Despite extensive studies of quantum tunneling, the role of interactions in determining directional transport…