Crystalline semiconductors may exist in different polytypic phases with significantly different
electronic and optical properties. In this paper, we calculate the electronic structure and …

Abstract A Kohn-Sham (KS) scheme for solids treating exchange exactly is introduced. The
scheme emerges from a recently introduced exact formal KS procedure [A. Görling and M …

Ab initio many-body perturbation theory within the GW approximation is a Green's function
formalism widely used in the calculation of quasiparticle excitation energies of solids. In …

We present a systematic study for understanding the relation between electronic correlation
and superconductivity in C 60 and aromatic compounds. We derived, from first principles …

Covering the key theories, tools, and techniques of this dynamic field, Handbook of
Nanophysics: Principles and Methods elucidates the general theoretical principles and …

Using the density functional theory of electronic structure, we compute the anisotropic
dielectric response of bulk black phosphorus subject to strain. Employing the obtained …

Dynamical properties of atoms on surfaces depend sensitively on their bonding environment
and thus provide valuable insight into the local geometry and chemical binding at the …

We develop an open-source python workflow package, py GWBSE to perform automated
first-principles calculations within the GW-BSE (Bethe-Salpeter) framework. GW-BSE is a …

Plasmons in strongly correlated systems are attracting considerable attention due to their
unconventional behavior caused by electronic correlation effects. Recently, flat plasmons …

Ultrafast heating of solids with modern x-ray free electron lasers (XFELs) leads to a unique
set of conditions characterized by the simultaneous presence of heated electrons in a cold …