Crystal structure predictions based on first-principles calculations have gained great
success in materials science and solid state physics. However, the remaining challenges …

Energy‐related materials are crucial for advancing energy technologies, improving
efficiency, reducing environmental impacts, and supporting sustainable development …

The question of whether one can systematically identify (previously unknown) ferroelectric
phases of a given material is addressed, taking hafnia (HfO 2) as an example. Low free …

Due to its low atomic mass, hydrogen is the most promising element to search for high-
temperature phononic superconductors. However, metallic phases of hydrogen are only …

Crystal structure prediction at high pressures unbiased by any prior known structure
information has recently become a topic of considerable interest. We here present a short …

Measuring similarities/dissimilarities between atomic structures is important for the
exploration of potential energy landscapes. However, the cell vectors together with the …

Hydrogen-rich compounds have been extensively studied both theoretically and
experimentally in the quest for novel high-temperature superconductors. Reports on sulfur …

We present an application of Eliashberg theory of superconductivity to study a set of novel
superconducting systems with a wide range of structural and chemical properties. The set …

We report the ab initio discovery of a novel putative ground state for quasi two-dimensional
TiO2 through a structural search using the minima hop** method with an artificial neural …

As the complexity of atomistic simulations in catalysis and surface science increases, the
challenge of manually finding the lowest-energy adsorbate–surface geometries grows …