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

While first-principles calculations of electrode-molecule binding play an indispensable role in obtaining atomic-level understanding in surface science and electrochemistry, a significant challenge remains because the adsorption energy is…

Time-dependent density-functional theory (TDDFT) is widely used to describe electronic excitations in complex finite systems with large numbers of atoms, such as biomolecules and nanocrystals. The first part of this paper will give a simple…

Density-potential functional theory (DPFT) is an alternative formulation of orbital-free density functional theory that may be suitable for modeling the electronic structure of large systems. To date, DPFT has been applied mainly to quantum…

We describe a massively parallel implementation of the recently developed discontinuous Galerkin density functional theory (DGDFT) [J. Comput. Phys. 2012, 231, 2140] method, for efficient large-scale Kohn-Sham DFT based electronic structure…

Accurate ab initio modelling of surfaces and interfaces, especially under an applied external potential bias, is important for describing and characterizing various phenomena that occur in electronic, catalytic, and energy storage devices.…

Nanoscale electronic transport gives rise to a number of intriguing physical phenomena that are accompanied by distinct spatial patterns of current flow. Here, we report on sensitive magnetic imaging of two-dimensional current distributions…

We present an approach based on density-functional theory for the calculation of fundamental gaps of both finite and periodic two-dimensional (2D) electronic systems. The computational cost of our approach is comparable to that of total…

We analyze non-equilibrium current transport in molecular electronic devices, using as an example devices formed by two terphenyl dithiol molecules attached to gold electrodes. Using a first-principles based self-consistent matrix Green's…

This article is part-I of a review of density-functional theory (DFT) that is the most widely used method for calculating electronic structure of materials. The accuracy and ease of numerical implementation of DFT methods has resulted in…

Materials engineering using atomistic modeling is an essential tool for the development of qubits and quantum sensors. Traditional density-functional theory (DFT) does however not adequately capture the complete physics involved, including…

Computing the electric eddy currents in non-linear materials, such as superconductors, is \E{not straightforward}. The design of superconducting magnets and power applications needs electromagnetic computer modeling, being in many cases a…

Density functional theory (DFT), the most widely adopted method in modern computational chemistry, fails to describe accurately the electronic structure of strongly correlated systems. Here we show that DFT can be formally and practically…

In this paper, we present the numerical analysis and simulations of a multi-dimensional memristive device model. Memristive devices and memtransistors based on two-dimensional (2D) materials have demonstrated promising potential for…

The real-time electronic dynamics on material surfaces is critically important to a variety of applications. However, their simulations have remained challenging for conventional methods such as the time-dependent density-functional theory…

In order to obtain a reasonably accurate and easily implemented approach to many-electron calculations, we will develop a new Density Functional Theory (DFT). Specifically, we derive an approximation to electron density, the first term of…

Surfactants reside at the interface of two-phase flows and significantly influence the flow dynamics. Numerical simulations are essential for a comprehensive understanding of such surfactant-laden flows and require a method that can…

Density functional theory (DFT) has emerged as one of the most versatile and lucrative approaches in electronic structure calculations of many-electron systems in past four decades. Here we give an account of the development of a…

Kohn-Sham (KS) density functional theory (DFT) is a very efficient method for calculating various properties of solids as, for instance, the total energy, the electron density, or the electronic band structure. The KS-DFT method leads to…

We present a first-principles framework to extract deformation potentials in Silicon based on density-functional theory (DFT) and density-functional perturbation theory (DFPT). We compute the electronic band structures, phonon dispersion…

Graphene-like two-dimensional (2D) materials, not only are interesting for their exotic electronic structure and fundamental electronic transport or optical properties but also, hold promises for device miniaturization down to atomic…