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Chapter
Collective Motion of Atoms in Metals by First Principles Calculations
Fundamental information on the collective motion of atoms can be learned by tracing imaginary phonon modes in deformed crystals. This should be useful to investigate the atomic process of plaston in a logical man...
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Article
Provenance, workflows, and crystallographic tools in materials science: AiiDA, spglib, and seekpath
The near-exponential expansion in computing resources over the last few decades has enabled a rapid increase in the capabilities of computational science, including applications to materials research. In order...
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Chapter
Descriptors for Machine Learning of Materials Data
Descriptors, which are representations of compounds, play an essential role in machine learning of materials data. Although many representations of elements and structures of compounds are known, these represe...
