Related papers: Real space first-principles derived semiempirical …
Characterizing long-range electric fields and built-in potentials in functional materials at nano- to micrometer scales is of supreme importance for optimizing devices. E.g., the functionality of semiconductor heterostructures or battery…
The electronic structure, when restricted to the d-band approximation, is a computational model that is both efficient and useful for describing transition metals. In the absence of considering delocalized sp-states, this approximation…
Ensemble Density Functional Theory (EDFT) is a generalization of ground-state Density Functional Theory (GS DFT), which is based on an exact formal theory of finite collections of a system's ground and excited states. EDFT in various forms…
We have experimentally and theoretically investigated the spin transport in Fe/Mg/MgO/MgAl2O4/n+-Si(001) ferromagnetic tunnel junctions on a Si substrate, by systematically varying the thickness combination of amorphous MgO and MgAl2O4…
In positive muon spin rotation and relaxation spectroscopy it is becoming nowadays customary to take advantage of Density Functional Theory (DFT) based computational methods to aid the experimental data analysis. DFT aided muon site…
Using density-functional theory within the generalized gradient approximation, we show that Si-based heterostructures with 1/4 layer $\delta$-doping of {\em interstitial} Mn (Mn$_{\mathrm int}$) are half-metallic. For Mn$_{\mathrm int}$…
A new type of effective atomic pseudopotential for passivation of semiconductor surfaces is presented. It is shown that the spherical approximation used in the effective and empirical pseudopotential methods is not suitable for describing…
We study the electronic and optical properties of strained single-layer SnC in the density functional theory (DFT) and tight-binding models. We extract the hopping parameters tight-binding Hamiltonian for monolayer SnC by considering the…
Real-time time-dependent density functional theory (TDDFT) is widely considered to be the most accurate available method for calculating electronic stopping powers from first principles, but there have been relatively few assessments of the…
We present a set of benchmark calculations for the Kohn-Sham elastic transmission function of five representative single-molecule junctions. The transmission functions are calculated using two different density functional theory (DFT)…
This is a follow-up of our recently proposed work on pseudopotential calculation (Ref. [21]) of atoms and molecules within DFT framework, using cartesian coordinate grid. Detailed results are presented to demonstrate the usefulness,…
We propose a simplification of the Optimized Effective Potential (OEP) applied to the Self Interaction Correction (SIC) scheme of Density Functional Theory (DFT). The new scheme fulfills several key formal properties and turns out to be…
The development of semilocal models for the kinetic energy density (KED) is an important topic in density functional theory (DFT). This is especially true for subsystem DFT, where these models are necessary to construct the required…
Density functional theory (DFT) underpins modern atomistic simulations of transition-metal surfaces. It can predict key properties linked to catalytic performance, such as adsorption energies and barrier heights, enabling new paradigms in…
The design of better exchange-correlation functionals for Density Functional Theory (DFT) is a central challenge of modern electronic structure theory. However, current developments are limited by the mathematical form of the functional,…
There has been a high demand in rectifying the band gap under-estimation problem in density functional theory (DFT), while keeping the computational load at the same level as local density approximation. DFT-1/2 and shell DFT-1/2 are useful…
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…
First-principles simulations of electronic properties of hybrid inorganic/organic interfaces are challenging, as common density-functional theory (DFT) approximations target specific material classes like bulk semiconductors or gas-phase…
We present a new empirical pseudopotential (EPM) calculation approach to simulate the million atom nanostructured semiconductor devices under potential bias using the periodic boundary conditions. To treat the non-equilibrium condition,…
Density functional theory (DFT) and beyond-DFT methods are often used in combination with photoelectron spectroscopy to obtain physical insights into the electronic structure of molecules and solids. The Kohn-Sham eigenvalues are not…