Related papers: Quantum Transport with Spin Orbit Coupling: New De…
We introduce an efficient finite-element approach for large-scale real-space pseudopotential density functional theory (DFT) calculations incorporating noncollinear magnetism and spin-orbit coupling. The approach, implemented within the…
Using non-equilibrium Green's functions combined with many-body perturbation theory, we have calculated steady-state densities and currents through short interacting chains subject to a finite electric bias. By using a steady-state…
In this thesis we showed that Non-equilibrium Green's Function Perturbation Theory (NEGF) is really the overarching perturbative transport theory. This is shown in great detail by using NEGF as a starting point and developing in 3…
We present an effective medium theory based on density functional theory that is implemented in VASP using the PAW method with a plane wave basis set. The transmission coefficient is derived through three complementary approaches: the…
A review of the present status, recent enhancements, and applicability of the SIESTA program is presented. Since its debut in the mid-nineties, SIESTA's flexibility, efficiency and free distribution has given advanced materials simulation…
Thermal engineering of quantum devices has attracted much attention since the discovery of quantized thermal conductance of phonons. Although easily submerged in numerous excitations in macro-systems, quantum behaviors of phonons manifest…
We employ Non-equilibrium Green's functions (NEGF) to describe the real-time dynamics of an adsorbate-surface model system exposed to ultrafast laser pulses. For a finite number of electronic orbitals, the system is solved exactly and…
Based on the non-equilibrium Green's function (NEGF) coupled with density function theory (DFT), namely, NEGF-DFT quantum transport theory, we propose an efficient formalism to calculate the transient current of molecular devices under a…
We report equilibrium and non-equilibrium conductance of terphenyl molecules with different anchoring groups including sulfur and nitrogen atom. The corresponding molecules are terphenyl-dithiols(TPDT) and diamino-terphenyl(DATP). The…
We present quantum simulations of carbon nanotube field-effect transistors (CNT-FETs) based on top-gated architectures and compare to electrical characterization on devices with 15 nm channel lengths. A non-equilibrium Green's function…
Experiments observing spin density and spin currents (responsible for, e.g., spin-transfer torque) in spintronic devices measure only the nonequilibrium contributions to these quantities, typically driven by injecting unpolarized charge…
In our theoretical study in which we combine a nonequilibrium Green's function (NEGF) approach with density functional theory (DFT) we investigate branched compounds containing Ru or Os metal complexes in two branches, which due to their…
The electrostatic gating effects on molecular transistors are investigated using the density functional theory (DFT) combined with the nonequilibrium Green's function (NEGF) method. When molecular energy levels are away from the Fermi…
Inelastic effects in electron transport through nano-sized devices are addressed with a method based on nonequilibrium Green's functions (NEGF) and perturbation theory to infinite order in the electron-vibration coupling. We discuss the…
The objective of this paper is to describe a simple phenomenological approach for including incoherent dephasing processes in quantum transport models. The presented illustrative numerical results show this model provides the flexibility of…
We present a novel implementation of the first-principles approach to molecular charge transport using the non-equilibrium Green's function formalism in combination with the ADF/BAND periodic band-structure DFT code, together with results…
Spin-dependent transport through an interacting single-level quantum dot coupled to ferromagnetic leads with non-collinear magnetizations is analyzed theoretically. The transport properties and average spin of the dot are investigated…
Noncollinear (NC) magnetism and spin-orbit coupling (SOC) are indispensable for predictive ab initio materials simulations with pronounced relativistic effects and magnetic frustration, yet they significantly increase the cost of…
This paper is the documentation for a numerical code for quantum transport called KNIT. The KNIT library implements a generalization of the well known recursive Green function technique for a large class of multi-terminal mesoscopic systems…
In order to quickly study quantum devices in transient problems, this work demonstrates an analytical algorithm to solve the Hartree potential associated with charge fluctuations in the time-dependent non-equilibrium green function (TDNEGF)…