Related papers: Rationalizing defect formation energies in metals …
We analyze the convergence of the electron density and relative energy with respect to a perfect crystal of a class of volume defects that are compactly contained along one direction while being of infinite extent along the other two using…
In electromagnetic simulations of magnets and machines one is often interested in a highly accurate and local evaluation of the magnetic field uniformity. Based on local post-processing of the solution, a defect correction scheme is…
Orbital-Free Density Functional Theory (OF-DFT) promises to describe the electronic structure of very large quantum systems, being its computational cost linear with the system size. However, the OF-DFT accuracy strongly depends on the…
A systematic first-principle study is performed to calculate the lattice parameters, electronic structure, and thermodynamic properties of UN using the local-density approximation (LDA)+\emph{U} and the generalized gradient approximation…
We present a computationally efficient approach to perform large-scale all-electron density functional theory calculations by enriching the classical finite element basis with compactly supported atom-centered numerical basis functions that…
Since the development of generalized gradient approximations in the 1990s, approximations based on density functional theory have dominated electronic structure theory calculations. Modern approximations can yield energy differences that…
The density functional theory (DFT) approximations that are the most accurate for the calculation of band gap of bulk materials are hybrid functionals like HSE06, the MBJ potential, and the GLLB-SC potential. More recently, generalized…
Semi-local density functionals for the exchange-correlation energy of electrons are extensively used as it produce realistic and accurate results for finite and extended systems. The choice of techniques play crucial role in constructing…
The kinetic energy (KE) kernel, which is defined as the second order functional derivative of the KE functional with respect to density, is the key ingredient to the construction of KE models for orbital free density functional theory…
Approximate functionals used in practical density functional theory (DFT) deviate from the piecewise linear behavior of the exact functional for fractional charges. This deviation causes excess charge delocalization, which leads to…
Hybrid superconductor-semiconductor nanostructures are a central component for research spanning condensed matter physics and quantum information processing. Continued progress relies critically on the ability to characterize, control, and…
Kinetic energy (KE) approximations are key elements in orbital-free density functional theory. To date, the use of non-local functionals, possibly employing system dependent parameters, has been considered mandatory in order to obtain…
Analytic energy gradients are presented for a variational two-electron reduced-density-matrix-driven complete active space self-consistent field (v2RDM-CASSCF) procedure that employs the density-fitting (DF) approximation to the…
First-principles calculations of charged defects have become a cornerstone of research in semiconductors and insulators by providing insights into their fundamental physical properties. But current standard approach using the so-called…
The Kohn-Sham gaps of density functional theory (DFT) obtained in terms of local density approximation (LDA) or generalized gradient approximation (GGA) cannot be directly linked to the fundamental gaps of semiconductors, but in engineering…
In this paper, we study the Schr\"{o}dinger equation in the semiclassical regime and with multiscale potential function. We develop the so-called constraint energy minimization generalized multiscale finite element method (CEM-GMsFEM), in…
The formation and migration energies for various point defects, including vacancies and self-interstitials in aluminum are reinvestigated systematically using the supercell approximation in the framework of orbital-free density functional…
The band gap is an important parameter of semiconductor materials that influences several functional properties, in particular optical properties. However, a fast and reliable first-principles prediction of band gaps remains a challenging…
We explicitly build a generalized local-density approximation (GLDA) correlation functional based on one-dimensional (1D) uniform electron gases (UEGs). The fundamental parameters of the GLDA \textemdash a generalization of the widely-known…
The Perdew-Zunger(PZ) self-interaction correction (SIC) was designed to correct the one-electron limit of any approximate density functional for the exchange-correlation (xc) energy, while yielding no correction to the exact functional.…