Computing platform supports materials analysis

Posted By : Enaie Azambuja
Computing platform supports materials analysis

Devices depend highly on novel materials with tailored function. A comprehensive spectroscopic analysis toolkit will shed light on the properties of a variety of materials across a broad energy range, streamlining the effort. Nanomaterials are increasingly important to new devices and, thanks to rapid advances in microscopy and spectroscopy, characterising electronic, magnetic and crystallographic structure on the nanoscale is now possible.

Scientists launched the EU-funded project MSNANO (A multiple-scattering computing platform for (nano) materials) to support analysis of the experimental data with an eye towards eventual development of predictive models.

Researchers created freely downloadable analysis tools for the interpretation of spectroscopy techniques based on multiple scattering theory (MST). MST is a very efficient technique for calculating electronic properties of atom assemblies and has been applied successfully to a variety of topics, including magnetism, transport and spectroscopy.

MSNANO took advantage of numerous recent breakthroughs to address electrons with a very broad range of kinetic energies (from negative values to about 100 keV), something not possible with other frameworks such as standard electronic structure methods. Further, the algorithms are valid even for non-periodic structures, making them particularly well suited to new nanomaterials.

The project’s main achievement was the development of an interface package called ES2MS for passing self-consistent charge density and potential from electronic structure codes to multiple scattering codes. Given that MST is based on partitioning the space in atomic-size scattering sites, ES2MS provides the charge densities and potentials for each scattering site.

Partners also developed numerous computing algorithms to extend the capabilities of a variety of existing software packages (MsSpec, MXAN, SPR-KKR, FPMS, MSGF and MCMS). In addition, the team also developed a more precise treatment of effects not accurately described by standard MST.

Another line of research was focused on the assessment, combination and further development of theoretical methods for strong electron correlation effects in X-ray absorption spectroscopy and photoemission spectroscopy.

In the end, MSNANO delivered a comprehensive toolkit of advanced MST code to analyse a wide variety of materials over a broad range of energies. The algorithms accommodate import of both experimental and electronic structure data, supporting the rapid development of tailored nanostructured materials for next-generation devices.


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