72 citations · 296 across the 17 of their papers we have counts for
19 papers
An exciting approach to theoretical spectroscopy
Martí Raya-Moreno, Alexander Buccheri, Noah Alexy Dasch +27
Theoretical spectroscopy, and more generally, electronic-structure theory, are powerful concepts for describing the complex many-body interactions in materials. They comprise a var…
Decoupling Many-Body Interactions in CeO2 (111) Oxygen Vacancy Structure: Insights from Machine-Learning and Cluster Expansion
Yujing Zhang, Zhong-Kang Han, Beien Zhu +7
Oxygen vacancies (VO's) are of paramount importance in influencing the properties and applications of ceria (CeO2). Yet, comprehending the distribution and nature of the VO's poses…
How big is Big Data?
Daniel T. Speckhard, Tim Bechtel, Luca M. Ghiringhelli +3
Big data has ushered in a new wave of predictive power using machine learning models. In this work, we assess what {\it big} means in the context of typical materials-science machi…
MADAS -- A Python framework for assessing similarity in materials-science data
Martin Kuban, Santiago Rigamonti, Claudia Draxl
Computational materials science produces large quantities of data, both in terms of high-throughput calculations and individual studies. Extracting knowledge from this large and he…
CELL: a Python package for cluster expansion with a focus on complex alloys
Santiago Rigamonti, Maria Troppenz, Martin Kuban +2
We present the Python package CELL, which provides a modular approach to the cluster expansion (CE) method. CELL can treat a wide variety of substitutional systems, including one-,…
Gauge Invariance of the Thermal Conductivity in the Quantum Regime
Axel Hübner, Santiago Rigamonti, Claudia Draxl
The widely used linear-response (LR) theory of thermal conduction in the quantum regime rests on the yet unproven assumption, that the thermal conductivity is invariant with respec…