Related papers: Multi-scale approach to first-principles electron …
One of the most promising techniques used for studying the electronic properties of materials is based on Density Functional Theory (DFT) approach and its extensions. DFT has been widely applied in traditional solid state physics problems…
We demonstrate the existence of different density-density functionals designed to retain selected properties of the many-body ground state in a non-interacting solution starting from the standard density functional theory ground state. We…
Semiconductor nanostructures based on two dimensional electron gases (2DEGs) have the potential to provide new approaches to sensing, information processing, and quantum computation. Much is known about electron transport in 2DEG…
Graphene has proven to host outstanding mesoscopic effects involving massless Dirac quasiparticles travelling ballistically resulting in the current flow exhibiting light-like behaviour. A new branch of 2D electronics inspired by the…
Multipole moments are the first order responses of the energy to spatial derivatives of the electric field strength. The quality of density functional theory (DFT) prediction of molecular multipole moments thus characterizes errors in…
We present a method which uses density functional theory (DFT) to treat transport through a single molecule connected to two conducting leads for the weak and intermediate coupling. This case is not accessible to standard non-equilibrium…
Quantum computers (QC) could harbor the potential to significantly advance materials simulations, particularly at the atomistic scale involving strongly correlated fermionic systems where an accurate description of quantum many-body effects…
Quantum-confined semiconductor structures are the cornerstone of modern-day electronics. Spatial confinement in these structures leads to formation of discrete low-dimensional subbands. At room temperature, carriers transfer among different…
When a molecule dissociates, the exact Kohn-Sham (KS) and Pauli potentials may form step structures. Reproducing these steps correctly is central for the description of dissociation and charge-transfer processes in density functional theory…
While semiconductor electronics is at heart of modern world, and now uses 5nm or smaller processes of single atoms, it seems there are missing models of actual electron currents in these scales - which could help with more conscious design…
Knowledge of the underlying mechanisms of multiphase flow dynamics in porous media is crucial for optimizing subsurface engineering applications like geological carbon sequestration. However, studying the micro-mechanisms of multiphase…
With tens of petaflops supercomputers already in operation and exaflops machines expected to appear within the next 10 years, efficient parallel computational methods are required to take advantage of such extreme-scale machines. In this…
Possible mechanisms of overlimiting current in unsupported electrolytes, exceeding diffusion limitation, have been intensely studied for their fundamental significance and applications to desalination, separations, sensing, and energy…
Phononic properties are commonly studied by calculating force constants using the density functional theory (DFT) simulations. Although DFT simulations offer accurate estimations of phonon dispersion relations or thermal properties, but for…
Nanoscale optoelectronics and molecular-electronics systems operate with current injection and nonequilibrium tunneling, phenomena that challenge consistent descriptions of the steady-state transport. The current affects the…
While the success of density functional theory (DFT) has led to its use in a wide variety of fields such as physics, chemistry, materials science and biochemistry, it has long been recognised that conventional methods are very inefficient…
Numerical simulation is used to characterise double potential step chronoamperometry at a microband electrode for a simple redox process A + e- goes to B, under conditions of full support such that diffusion is the only active form of mass…
The numerical simulation of fluid flow through a complex geometry with heat transfer is of strong interest for many applications, such as oil-filled power transformers. A fundamental challenge here is that high resolution is necessary to…
Using a computationally inexpensive frozen phonon approach we have developed a technique which can be used to screen large unit cell materials and systems for enhanced superconducting critical temperatures. The method requires only density…
We show that when a molecular junction is under an external bias, its properties can not be uniquely determined by the total electron density in the same manner as the density functional theory (DFT) for ground state (GS) properties. In…