Related papers: Multi-scale approach to first-principles electron …
The standard equations for semiconductor device analysis were solved by specifying the electron and hole current injected at a small contact, assuming high-level injection. Calculated current-voltage characteristics were fit to measurements…
Using self-energy-corrected density functional theory (DFT) and a coherent scattering-state approach, we explain current-voltage (IV) measurements of four pyridine-Au and amine-Au linked molecular junctions with quantitative accuracy.…
In situ electron microscopy is a key tool for understanding the mechanisms driving novel phenomena in 2D structures. Unfortunately, due to various practical challenges, technologically relevant 2D heterostructures prove challenging to…
A surface-adsorbed molecule is contacted with the tip of a scanning tunneling microscope (STM) at a pre-defined atom. On tip retraction, the molecule is peeled off the surface. During this experiment, a two-dimensional differential…
Non-diffusive effects in charge transport become relevant as device sizes and features become comparable to the electronic mean free path. As a model system, we investigate the electric transport around mesoscopic defects in graphene with…
Adsorbed atoms and molecules play an important role in controlling and tuning the functional properties of two-dimensional (2D) materials. Understanding and predicting this process from theory is challenging because of the need to capture…
Recent advance in nanotechnology has led to rapid advances in nanofluidics, which has been established as a reliable means for a wide variety of applications, including molecular separation, detection, crystallization and biosynthesis.…
In this article, we propose a novel scalar-transport model for the simulation of scalar quantities in two-phase flows with a phase-field method (diffuse-interface method). In a two-phase flow, the scalar quantities typically have disparate…
The non-equilibrium Green's function method combined with density functional theory (NEGF-DFT) provides a rigorous framework for simulating nanoscale electronic transport, but its computational cost scales steeply with system size. Recent…
The effects of very low temperature on the electron transport in a [110] and [100] axially aligned unstrained silicon nanowires (SiNWs) are investigated. A combination of semi-empirical 10-orbital tight-binding method, density functional…
Understanding the nanoscale effects controlling the dynamics of a contact line -- defined as the line formed at the junction of two fluid phases and a solid -- has been a longstanding problem in fluid mechanics pushing experimental and…
We extract local current distributions from interatomic currents calculated using a fully relativistic quantum mechanical scattering formalism by interpolation onto a three-dimensional grid. The method is illustrated with calculations for…
The evolution of local defects such as dislocations and cracks often determines the performance of engineering materials. For a proper description and understanding of these phenomena, one needs to descend to a very small scale, at which…
In this paper, a thermal-dynamical consistent model for mass transfer across permeable moving interfaces is proposed by using the energy variation method. We consider a restricted diffusion problem where the flux across the interface…
The recent fabrication of graphene nanoribbon (GNR) field-effect transistors poses a challenge for first-principles modeling of carbon nanoelectronics due to many thousand atoms present in the device. The state of the art quantum transport…
An electron density functional approach for the calculation of the nuclear multipole moments is presented. The electronic matrix elements entering the experimentally observed hyperfine electron-nucleus interaction constants in atoms are…
To determine the electron heat flux density on macroscopic scales, the most widely used approach is to solve a diffusion equation through a multi-group technique. This method is however restricted to transport induced by temperature…
Quantum-chemical processes in liquid environments impact broad areas of science, from molecular biology to geology to electrochemistry. While density-functional theory (DFT) has enabled efficient quantum-mechanical calculations which…
We consider the coupled system of equations that describe flow in fractured porous media. To describe such types of problems, multicontinuum and multiscale approaches are used. Because in multicontinuum models, the permeability of each…
Conical intersections are central to the description of photophysics and photochemistry. Nevertheless, in non-adiabatic molecular dynamics simulations, they are fundamentally challenging for single-reference electronic structure methods.…