Related papers: Deep Learning Accelerated Quantum Transport Simula…
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…
Non-equilibrium electronic quantum transport is crucial for the operation of existing and envisioned electronic, optoelectronic, and spintronic devices. The ultimate goal of encompassing atomistic to mesoscopic length scales in the same…
The function of nano-scale devices critically depends on the choice of materials. For electron transport junctions it is natural to characterize the materials by their conductance length dependence, $\beta$. Theoretical estimations of…
III-V tunneling field-effect transistors (TFETs) offer great potentials in future low-power electronics application due to their steep subthreshold slope and large "on" current. Their 3D quantum transport study using non-equilibrium Green's…
We derive a general expression for the electron nonequilibrium (NE) distribution function in the context of steady state quantum transport through a two-terminal nanodevice with interaction. The central idea for the use of NE distributions…
Simulating charge and energy transfer in extended molecular networks requires an effective model to include the environment because it significantly affects the quantum dynamics. A prototypical effect known as Environment-Assisted Quantum…
The use of ensemble Monte Carlo (EMC) methods for the simulation of transport in semiconductor devices has become extensive over the past few decades. This method allows for simulation utilizing particles while addressing the full physics…
We propose a first-principles method of efficiently evaluating electron-transport properties of very long systems. Implementing the recursive Green's function method and the shifted conjugate gradient method in the transport simulator based…
Understanding transport phenomena in quantum spin systems has long intrigued physicists due to their potential applications in spintronic devices and spin qubits. Here, using a superconducting-qubit-based transmon device, we show that…
In this work, we propose an efficient computational scheme for first-principle quantum transport simulations to evaluate the open-boundary conditions. Its partitioning differentiates from conventional methods in that the contact self-energy…
In this paper we present a general formulation for electronic transport that combines strong correlation effects with broadening and quantum coherence, and illustrate it with a simple example ("spin blockade") that clearly demonstrates all…
A neuroevolution potential (NEP) for the ternary $\alpha$-Fe--C--H system was developed based on a database generated from spin-polarized density functional theory (DFT) calculations, achieving empirical potential efficiency with DFT…
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…
We investigate the electronic transport properties of semiconducting ($m$,$n$) carbon nanotubes (CNTs) on the mesoscopic length scale with arbitrarily distributed realistic defects. The study is done by performing quantum transport…
Quantum mechanical methods like Density Functional Theory (DFT) are used with great success alongside efficient search algorithms for studying kinetics of reactive systems. However, DFT is prohibitively expensive for large scale…
Electron spin qubits in quantum dot devices are promising for scalable quantum computing. However, architectural support is currently hindered by the lack of realistic and performant simulation methods for real devices. Physics-based tools…
We study electronic quantum transport in graphene nanoribbon (GNR) networks on mesoscopic length scales. We focus on zigzag GNRs and investigate the conductance properties of statistical networks. To this end we use a…
Nanoscale electronic transport is of intense technological interest, with applications ranging from semiconducting devices and molecular junctions to charge migration in biological systems. Most explicit theoretical approaches treat…
The quantum Hall effect in Graphene nano-ribbons (GNR) is investigated with the non-equilibrium Green s function (NEGF) based quantum transport model in the ballistic regime. The nearest neighbor tight-binding model based on pz orbital…
Designing efficient cooling systems for integrated circuits (ICs) relies on a deep understanding of the electro-thermal properties of transistors. To shed light on this issue in currently fabricated FinFETs, a quantum mechanical solver…