Related papers: A Nested Dissection Approach to Modeling Transport…
Atomistic quantum transport simulation of realistically large devices is computationally very demanding. The widely used mode space (MS) approach can significantly reduce the numerical cost but good MS basis is usually very hard to obtain…
We discuss methods for numerically solving the generalized Master equation GME which governs the time-evolution of the reduced density matrix of a mechanically movable mesoscopic device in a dissipative environment. As a specific example,…
The description of electron-electron interactions in transport problems is both analytically and numerically difficult. Here we show that a much simpler description of electron transport in the presence of interactions can be achieved in…
Gain in current-driven semiconductor heterostructure devices is calculated within the theory of nonequilibrium Green functions. In order to treat the nonequilibrium distribution self-consistently the full two-time structure of the theory is…
Nanoelectronics requires the development of a priori technology evaluation for materials and device design that takes into account quantum physical effects and the explicit chemical nature at the atomic scale. Here, we present a…
A generalized Landauer formula, derived with the methods due to Keldysh, and Baym and Kadanoff, is gaining widespread use in the modeling of transport in a large number of different mesoscopic systems. We review some of the recent…
We present a tight-binding model study of a two-terminal graphene nanopore device for sequential determination of DNA bases. Using Green's function technique we investigate the changes in electronic transport properties of the device due to…
Understanding ion relaxation dynamics in overlapping electric double layers (EDLs) is critical for the development of efficient nanotechnology based electrochemical energy storage, electrochemomechanical energy conversion and…
Time-dependent quantum transport for graphene nanoribbons (GNR) are calculated by the hierarchical equation of motion (HEOM) method based on the nonequilibrium Green's function (NEGF) theory (Xie et.al, J. Chem. Phys. 137, 044113, 2012). In…
We develop a theoretical framework to determine distribution functions in nonequilibrium systems coupled to equilibrium reservoirs, by using the nonequilibrium Green's function technique. As a paradigmatic example, we consider the…
This manuscript explores a variational quantum formulation for nonlinear elasticity problems arising from hyperelastic material models, targeting near term noisy intermediate scale quantum (NISQ) devices. The approach leverages the…
In this work, we have computed electrical conductivities at ambient conditions of aqueous NaCl and KCl solutions by using the Einstein-Helfand equation. Common force fields (charge q = 1 e) do not reproduce the experimental values of…
Modeling nanoscale capacitance presents particular challenge because of dynamic contribution from electrodes, which can usually be neglected in modeling macroscopic capacitance and nanoscale conductance. We present a model to calculate…
Equilibrium molecular dynamics simulations, in combination with the Green-Kubo (GK) method, have been extensively used to compute the thermal conductivity of liquids. However, the GK method relies on an ambiguous definition of the…
We demonstrate an efficient nonequilibrium Green's function transport calculation procedure based on the real-space finite-difference method. The direct inversion of matrices for obtaining the self-energy terms of electrodes is…
We numerically investigate the electronic transport properties between two mesoscopic graphene disks with a twist by employing the density functional theory coupled with non-equilibrium Green's function technique. By attaching two graphene…
We present a quantum-kinetic scheme for the calculation of non-equilibrium transport properties in nanoscale systems. The approach is based on a Liouville-master equation for a reduced density operator and represents a generalization of the…
We present an efficient numerical approach for treating ballistic quantum transport across devices described by tight binding (TB) Hamiltonians designated to systems with localized potential defects. The method is based on the wave function…
We introduce a combined density functional theory (DFT) and non-equilibrium Green's function (NEGF) framework to compute the capacitance of nanocapacitors and directly extract the dielectric response of a sub-nanometer dielectric under…
The electronic structure of nanoscale moieties (such as molecules and quantum dots) governs the properties and performance of the bottom-up fabricated devices based on their assemblies. Accordingly, simple and faster experimental methods…