Johns Hopkins engineers develop tool to quickly calculate crystal properties
Look closely enough and you’ll find crystals in a number of technologies and devices, including batteries, medical implants, and semiconductors. Understanding the properties of crystalline materials is vital to continued advancement, but often the amount of time and money needed to analyze these properties can have a negative impact on new developments.
To help reduce the burden, Johns Hopkins engineers have utilized informatics—information processing—to develop a tool capable of accelerating the calculation of crystal properties. The team reported their findings in Physical Review B, and they have made the tool publicly available on their website.
“This could potentially lead to saving millions of dollars per year in computing and research costs,” says Dr. Tim Mueller, Assistant Professor of Materials Science and Engineering and one of the engineers involved in the research.
The tool provides researchers with efficient k-point grids, which are used by many methods that calculate the properties of crystalline materials. Generating highly efficient grids can be a complicated and time-consuming process, so typically researchers rely on simpler grids that result in longer calculation times. To get around this problem, the Johns Hopkins team has created a database of precalculated efficient grids. Benchmarks indicate that researchers who use grids from this database could potentially see the speed of their computations increase by a factor of two.
Additional researchers include Pandu Wisesa and Kyle McGill from the Department of Materials Science and Engineering at Johns Hopkins University. The research was funded by the National Science Foundation under award number DMR-1352373.
- Efficient generation of generalized Monkhorst-Pack grids through the use of informatics (Phys. Rev. B 93, 155109)