Related papers: Quantum Transport with Spin Orbit Coupling: New De…
Phonon-phonon interaction is systematically studied by nonequilibrium Green's function (NEGF) formulism in momentum space at finite temperatures. Within the quasi-particle approximation, phonon frequency shift and lifetime are obtained from…
We investigate the trade-offs between accuracy and efficiency for several flavors of the dissipative mode-space NEGF algorithm with the self-consistent Born approximation for DFT Hamiltonians. Using these models, we then demonstrate the…
The bilayer heterostructures composed of an ultrathin ferromagnetic metal (FM) and a material hosting strong spin-orbit (SO) coupling are principal resource for SO torque and spin-to-charge conversion nonequilibrium effects in spintronics.…
Density functional theory (DFT) is an exact alternative formulation of quantum mechanics, in which it is possible to calculate the total energy, the spin and the charge density of many-electron systems in the ground state. In practice, it…
Transport properties of molecular junctions are notoriously expensive to calculate with ab initio methods, primarily due to the semi-infinite electrodes. This has led to the introduction of different approximation schemes for the…
In this work, we investigate the transport phenomena in compound semiconductor material based buried channel Quantum Well MOSFET with a view to developing a simple and effective model for the device current. Device simulation has been…
New two diemensional structures nanoribbon including phosphorus and germanium atoms are introduced for the nanoelectronic applications. Under various bias voltages, the electronic transport in the systems have been studied within the…
An exact theoretical framework based on Time Dependent Density Functional Theory (TDDFT) is proposed in order to deal with the time-dependent quantum transport in fully interacting systems. We use a \textit{partition-free} approach by Cini…
Spin and charge transport through a quantum dot coupled to external nonmagnetic leads is analyzed theoretically in terms of the non-equilibrium Green function formalism based on the equation of motion method. The dot is assumed to be…
We formulate a semiclassical theory for electron transport in open quantum systems with electron-phonon interactions adequate for situations when the system's phonon dynamics is comparable with the electron transport timescale. Starting…
We investigate quantum transport in aligned carbon nanotube (CNT) fibers fabricated via solution spinning, focusing on the roles of structural dimensionality and quantum interference effects. The fibers exhibit metallic behavior at high…
We present a generalized extension of the recently developed electron/hole-transfer Dynamically-weighted State-Averaged Constrained CASSCF (eDSC/hDSC) method to model charge transfer in the presence of spin-orbit coupling (SOC) for systems…
We introduce a computational framework for first-principles density matrix transport within the Wigner function formalism to predict transport of quantum-mechanical degrees of freedom such as spin over long time and length scales. This…
We present a set of benchmark calculations for the Kohn-Sham elastic transmission function of five representative single-molecule junctions. The transmission functions are calculated using two different density functional theory (DFT)…
Quantum transport through single molecules is very sensitive to the strength of the molecule-electrode contact. When a molecular junction weakly coupled to external electrodes, charging effects do play an important role (Coulomb blockade…
We introduce a multiscale framework which combines time-dependent nonequilibrium Green function (TD-NEGF) algorithms, scaling linearly in the number of time steps and describing quantum-mechanically conduction electrons in the presence of…
A previously proposed non-canonical coupled-perturbed Kohn-Sham density functional theory (KS-DFT)/Hartree-Fock (HF) treatment for spin-orbit coupling is here generalized to infinite periodic systems. The scalar-relativistic periodic…
Solid-state spin defects are attractive candidates for developing quantum sensors and simulators. The spin and charge degrees of freedom in large defect ensembles are a promising platform to explore complex many-body dynamics and the…
Recently, porphyrin units have been attached to graphene nanoribbons (Por-GNR) enabling a multitude of possible structures. Here we report first principles calculations of two prototypical, experimentally feasible, Por-GNR hybrids, one of…
We formulate the theory of electron transport through coupled-quantum dots by extending the auxiliary operator representation. By using the generating functional technique, we derive the exact expressions for currents, dot-occupation…