Related papers: Multi-scale approach to first-principles electron …

Using the theory of diffusion in graphs, we propose a model to study mesoscopic transport through a diffusive quantum dot. The graph consists of three quasi-1D regions: a central region describing the dot, and two identical left- and right-…

We consider the problem of electron transport along a one-dimensional disordered multiple-scattering conductor, and study the electron density for all the electronic levels. A model is proposed for the reduced density matrix of the system…

The Depth from Defocus (DFD) imaging technique for measuring the size and number concentration of particles in a dispersed two-phase flow has up to now been restricted to relatively sparse particle densities and to identifying only…

In the past two decades, many research groups worldwide have tried to understand and categorize simple regimes in the charge transfer of such biological systems as DNA. Theoretically speaking, the lack of exact theories for electron-nuclear…

Density Functional Theory (DFT) is widely used for atomistic simulations. However, its reach stays limited due to several limitations such as lack of accurate exchange-correlation functional, requirement of costly O(N 3) diagonalization…

We present an efficient computational approach to perform real-space electronic structure calculations using an adaptive higher-order finite-element discretization of Kohn-Sham density-functional theory (DFT). To this end, we develop an…

Full-wave electromagnetic simulations of electrically large arrays of complex antennas and scatterers are challenging, as they consume large amount of memory and require long CPU times. This paper presents a new reduced-order modeling…

The prominence of density functional theory (DFT) in the field of electronic structure computation stems from its ability to usefully balance accuracy and computational effort. At the base of this ability is a functional of the electron…

Controlled charge flows are fundamental to many areas of science and technology, serving as carriers of energy and information, as probes of material properties and dynamics, and as a means of revealing or even inducing broken symmetries.…

Though calculations based on density functional theory (DFT) are used remarkably widely in chemistry, physics, materials science, and biomolecular research and though the modern form of DFT has been studied for almost 60 years, some…

Given a partition of a large system into an active quantum mechanical (QM) region and its environment, we present a simple way of embedding the QM region into an effective electrostatic potential representing the environment. This potential…

Classical density functional theory (DFT) is a statistical mechanical theory for calculating the density profiles of the molecules in a liquid. It is widely used, for example. to calculate the density distribution of the molecules in the…

Density functional theory (DFT) became a universal approach to compute ground-state and excited configurations of many-electron systems held together by an external one-body potential in condensed-matter, atomic, and molecular physics. At…

Electronic correlated systems are often well described by dynamical mean field theory (DMFT). While DMFT studies have mainly focused hitherto on one-particle properties, valuable information is also enclosed into local two-particle Green's…

Two-dimensional superconductivity has become a major frontier in condensed matter physics. It holds the key to the mechanism of high-temperature superconductors and offers an exceptional arena to stabilize emergent quantum states enabled by…

Based on density functional theory (DFT), we have developed algorithms and a program code to investigate the electron transport characteristics for a variety of nanometer scaled devices in the presence of an external bias voltage. We…

The accurate description of fluid flow and transport in fractured porous media is of paramount importance to capture the macroscopic behaviour of an oil reservoir, a geothermal system, or a CO2 sequestration site, to name few applications.…

Structure factors obtained from diffraction experiments are one of the most important quantities for characterizing the electronic and structural properties of materials. Methods for calculating this quantity from plane-wave density…

The electronic and magnetic properties of many strongly-correlated systems are controlled by a limited number of states, located near the Fermi level and well isolated from the rest of the spectrum. This opens a formal way for combining the…

Electric-field-controlled charge transport is a key concept of modern computers, embodied namely in field effect transistors. The metallic gate voltage controls charge population, thus it is possible to define logical elements which are the…