Understanding electronic transport in materials is essential to both fundamental and applied
physics, as it directly influences critical properties such as the mobility of semiconductors …

Electronic structure calculations have been instrumental in providing many important
insights into a range of physical and chemical properties of various molecular and solid …

The anharmonicity of atomic motion limits the thermal conductivity in crystalline solids.
However, a microscopic understanding of the mechanisms active in strong thermal …

The expansive production of data in materials science, their widespread sharing and
repurposing requires educated support and stewardship. In order to ensure that this need …

An in-depth insight into the chemistry and nature of the individual chemical bonds is
essential for understanding materials. Bonding analysis is thus expected to provide …

Reliable artificial-intelligence models have the potential to accelerate the discovery of
materials with optimal properties for various applications, including superconductivity …

The Green-Kubo (GK) method is a rigorous framework for heat transport simulations in
materials. However, it requires an accurate description of the potential-energy surface and …

Ab initio Green-Kubo (aiGK) simulations of heat transport in solids allow for assessing lattice
thermal conductivity in anharmonic or complex materials from first principles. In this work, we …

The ability of methylammonium lead triiodide (MAPbI3) to achieve photoelectric conversion
efficiency that is on par with crystalline silicon has led to a surge of interest in perovskite …

First-principles approaches for phonon-limited electronic transport are typically based on
many-body perturbation theory and transport equations. With that, they rely on the validity of …