Linearized augmented planewave methods are known as the most precise numerical
schemes for solving the Kohn–Sham equations of density-functional theory (DFT). In this …

Time-dependent density-functional theory (TDDFT) describes the quantum dynamics of
interacting electronic many-body systems formally exactly and in a practical and efficient …

We introduce the Computational 2D Materials Database (C2DB), which organises a variety
of structural, thermodynamic, elastic, electronic, magnetic, and optical properties of around …

We probe the accuracy limit of ab initio calculations of carrier mobilities in semiconductors,
within the framework of the Boltzmann transport equation. By focusing on the paradigmatic …

We present a microscopic theory of neutral excitons and charged excitons (trions) in
monolayers of transition metal dichalcogenides, including molybdenum disulfide. Our theory …

The layer-dependent structural, electronic, and vibrational properties of SnS 2 and SnSe 2
are investigated using first-principles density functional theory (DFT). The in-plane lattice …

We present a systematic study of the variables affecting the electronic and optical properties
of two-dimensional (2D) crystals within ab initio GW and GW plus Bethe-Salpeter equation …

BerkeleyGW is a massively parallel computational package for electron excited-state
properties that is based on the many-body perturbation theory employing the ab initio GW …

This article reviews the current status of lattice-dynamical calculations in crystals, using
density-functional perturbation theory, with emphasis on the plane-wave pseudopotential …

Starting from the knowledge of first-order changes of wave functions and density with
respect to small atomic displacements or infinitesimal homogeneous electric fields within the …