89 citations · 89 across the 1 of their papers we have counts for
2 papers
cond-mat.mtrl-sci2020★ 89 cited
Anharmonicity Measure for Materials
Florian Knoop, Thomas A. R. Purcell, Matthias Scheffler +1
Theoretical frameworks used to qualitatively and quantitatively describe nuclear dynamics in solids are often based on the harmonic approximation. However, this approximation is kn…
cond-mat.mtrl-sci2019
Parametrically Constrained Geometry Relaxations for High-Throughput Materials Science
Maja-Olivia Lenz, Thomas A. R. Purcell, David Hicks +3
Reducing parameter spaces via exploiting symmetries has greatly accelerated and increased the quality of electronic-structure calculations. Unfortunately, many of the traditional m…