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Research Abstracts Online
January - December 2011

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University of Minnesota Twin Cities
College of Science and Engineering
Department of Chemical Engineering and Materials Science

PI: Renata M. Wentzcovitch, Fellow

Computational Mineral Physics

The Wentzcovitch group performs research in the area of computational mineral physics. Large-scale computations in this 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, the 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 these researchers have 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 material 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 group’s research also advances software for distributed computing in the internet.

Group Members

Pedro da Silveira, Graduate Student
Han Hsu, Research Associate
Min Ji, Physics and Astronomy, Iowa State University, Ames, Iowa
Neal R. Kelly, Undergraduate Student
Maribel Nunes-Valdez, Graduate Student
Xiao Shen, Graduate Student
Gaurav Shukla, Graduate Student
Tao Sun, Research Associate
Koichiro Umemoto, Faculty Collaborator
Di Wang, Research Associate
Yuichiro Yamagami, Research Associate
Yonggang Yu, Research Associate