We develop an automated high-throughput workflow for calculating lattice dynamical
properties from first principles including those dictated by anharmonicity. The pipeline …

Anisotropy in crystals plays a pivotal role in many technological applications. For example,
anisotropic electronic and thermal transport are thought to be beneficial for thermoelectric …

Many computational chemistry and molecular simulation workflows can be expressed as
graphs. This abstraction is useful to modularize and potentially reuse existing components …

Quantum-chemical subsystem and embedding methods require complex workflows that may
involve multiple quantum-chemical program packages. Moreover, such workflows require …

Point defects have a strong influence on the physical properties of materials, often
dominating the electronic and optical behavior in semiconductors and insulators. The …

Big data has ushered in a new wave of predictive power using machine-learning models. In
this work, we assess what big means in the context of typical materials-science machine …

Workflow managers play a critical role in the efficient planning and execution of complex
workloads. A handful of these already exist within the world of computational materials …

Combinatorial and guided screening of materials space with density-functional theory and
related approaches has provided a wealth of hypothetical inorganic materials, which are …

Abstract The Set of Small Ordered Structures (SSOS) approach is an ab initio technique for
modelling random solid solutions in which many small structures are averaged so that their …