Computational Mineral Physics


Computational Mineral Physics

Large scale computations in the Wentzcovitch group involve first principles calculations based on density functional theory (DFT) of magnetic, thermodynamics, and thermal elastic properties of solids, primarily minerals. Mineral physics is one of the three pillars of geophysics, the other two being seismology and geodynamics. Therefore, these researchers investigate properties that are needed to interpret seismic data or used as input for geodynamics simulations. The single most important materials property for geophysics is elasticity and this group has been advancing these calculations for more than a decade. Other contemporary problems in mineral physics they address involve the storage capacity for water in the mantle, i.e., the water cycle. They investigate properties of hydrous and nominally anhydrous minerals attempting to clarify processes and signature of water in rocks of the deep mantle. They also investigate properties of mineral in the multi-Mbar pressure regime.

Very little is known about materials properties at the conditions typical of the interior of the giant planets and recently discovered exoplanets. From the computational point of view, these studies must cover a wide range of pressure, temperature, compositions, atomic configurations (in the case of solid solutions) and strains (in the case of elasticity). These are high throughput computations requiring thousands of small to medium scale first principles parallel calculations, each one using hundreds to thousands of cores. These studies are well suited for hexascale platforms, but equally well for distributed environments since these runs are decoupled in different stages of these calculations. This research also advances software for distributed computing on the internet.

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