This review is devoted to one of the most promising two-dimensional (2D) materials,
graphene. Graphene can be prepared by different methods and the one discussed here is …

Obtaining the eigenvalues and eigenvectors of large matrices is a key problem in electronic
structure theory and many other areas of computational science. The computational effort …

A detailed review of the literature for the last 5–10 years on epitaxial growth of graphene is
presented. Both experimental and theoretical aspects related to growth on transition metals …

Hybrid density functional approximations (DFAs) offer compelling accuracy for ab initio
electronic-structure simulations of molecules, nanosystems, and bulk materials, addressing …

We quantify the accuracy of different non-self-consistent and self-consistent spin-orbit
coupling (SOC) treatments in Kohn-Sham and hybrid density functional theory by providing …

Interfacial adhesion between graphene and a SiO 2 substrate is studied by density
functional theory (DFT) with dispersion corrections. The results demonstrate the van der …

Solving the electronic structure from a generalized or standard eigenproblem is often the
bottleneck in large scale calculations based on Kohn–Sham density-functional theory. This …

We measure the adsorption height of hydrogen-intercalated quasifreestanding monolayer
graphene on the (0001) face of 6 H silicon carbide by the normal incidence x-ray standing …

The solution of eigenproblems is often a key computational bottleneck that limits the
tractable system size of numerical algorithms, among them electronic structure theory in …

We investigate the structural and electronic properties of nitrogen-doped epitaxial
monolayer graphene and quasifreestanding monolayer graphene on 6 H-SiC (0001) by the …