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Computational Mineral Physics

Abstract: 

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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Group name: 
wentzcov

Creating Realistic Animations of Nature

One of the most exciting areas that researchers use MSI for is computer-generated visualizations. Avery Musbach, a graduate student in the Department of Computer Science and Engineering , is the lead author on a paper that demonstrates the power of scientific computing to create visualizations. The...

5/8/13: Virtual School Summer Computational Science Courses

The Virtual School of Computational Science and Engineering (VSCSE) is holding two courses this summer. These courses are open to graduate students, post-docs, and young professionals who want to expand their skills with advanced computational resources. The courses are offered at institutions...

Sparse Coding for Fast Approximate Nearest Neighbors

Abstract: 

Sparse Coding for Fast Approximate Nearest Neighbors

These researchers are investigating a new indexing method using sparse coding for fast approximate nearest neighbors (NN) on high-dimensional image data. NN is a fundamental problem in computer science and is used as a core algorithmic component in computer vision applications such as image search, visual surveillance, image registration, etc. Inspired by the recent advances in signal processing and compressive sensing, the idea behind this project is to sparse code each data point using a learned basis dictionary. Indices of the dictionary’s support sets are used to generate one compact identifier for each data point. This generates a small code for each data point, which has fast storage and retrieval using a hash-table mechanism. Typically, most real world datasets worked with in computer vision consist of billions of high dimensional data points, and demand large computational and storage resources for the learning and coding phases. This requires the use of high-performance computing resources.

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Group name: 
papaniko

Computational Study of Molecular Dyes, Surface Chemistry of ALD, and Precursors for MBE

Abstract: 

Computational Study of Molecular Dyes, Surface Chemistry of Atomic Layer Deposition (ALD), and Precursors for MBE

This group's work with organic dyes for dye sensitized solar cells (DSSCs) is furthered by computational work to understand the dye’s structure, orbital density, and energy levels. The experimental data yields binding constants and electron transfer rates of dyes to zinc oxide nanocrystals. The group has been able to find that the electronic coupling (tied to orbital overlap) affects the electron transfer which computational studies were done to visualize the important orbitals. Understanding this information can assist in creating better dyes for DSSCs by improving binding and electron transfer efficiency.

Currently, computations have been started on terthiophene dye molecules with different binding groups. The effect of deprotonating the dye on the structure and orbital density is still being investigated and could be of importance since the dye is deprotonated when attached to the zinc oxide nanocrystals. In addition, time-dependant studies are being done to compare computationally and experimentally the absorption of the dyes. This project will continue terthiophene optimization calculations with the possibility of investigating rhenium-based compounds. How these dyes bind and transfer electrons to zinc oxide is important since it could increase efficiency of cells if that is the rate-determining step.

A second project studying the surface chemistry in atomic layer deposition (ALD) is ongoing. Studies focus on determining intermediates in the ALD process to better understand a partial mechanism of depositing the ALD films that is consistent with the data. 

Future work for the ALD project will focus on investigating organocopper and organotin complexes and reactive intermediates. In addition, work focusing on the interactions between organoaluminum complexes and polystyrene will be investigated. The interaction with ozone as well as water with these compounds is useful for understanding the mechanism of forming the ALD films. These films have applications for transparent conducting oxides used in industrial applications.

A new project focused on molecular beam epitaxy (MBE) will focus on the precursor effects on deposition on surfaces. In order to create effective films, it is important to understand how the precursors interact with the surfaces they are deposited on, as well as their structures, which can contribute to high quality crystal growth in specific MBE experiments. With these experiments, the resesarchers can computationally screen precursors for MBE experiments to improve depositions.

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Group name: 
gladfelt

Modeling and Analysis for New Wind Technology

Minnesota Supercomputing Institute (MSI) Provides Modeling and Analysis Support for Development of INVELOX, A Wind-Generated Energy Technology Developed by SheerWind, Inc. SheerWind, Inc. , a Minnesota-based company, has been developing novel approaches for generating electric power from the wind...

Monte Carlo Simulation of Radiation Transport for Medical Physics Research

Abstract: 

Monte Carlo Simulation of Radiation Transport for Medical Physics Research

These researchers are developing a measurement apparatus to obtain detailed 3D spatial distributions of absorbed dose in the vicinity of small high Z metals. Monte Carlo simulations allow the study of how radiation interacts with matter and transport in a medium in realistic geometry. This project uses a free Monte Carlo particle simulation code, the EGS (Electron Gamma Shower) code system, to study the characteristics of photon and electron transport in water-equivalent media containing solid materials of high atomic numbers (Zs). The main goal of the Monte Carlo study is to validate the measurements by comparing the measured data with the Monte Carlo simulation results. This comparison study will provide a necessary confidence of the new measurement tool which can be used to study experimental setups with different geometries and materials for clinical applications. High-performance computing capability is needed for the proposed study for the following reasons. First, the spatial dimension being analyzed is in the range of 1 mm to 50 mm and the required special resolution of the dose calculation is 0.1 mm in 3D. Secondly, the high-Z metals easily attenuate radiation (or photons and electrons), so the number of particles transporting through the medium decreases rapidly, leading a situation very difficult to simulate accurately by a Monte Carlo method. These factors consequently demand higher computing power to achieve a reasonable precision of estimated radiation doses within a reasonable computing time.

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Group name: 
watanabe

Ceph in HPC Environments at SC15

Overview Individuals from MSI , UAB , RedHat Inc. , Intel Corp ., CADRE , and MIMOS came together at SC15: The International Conference for High Performance Computing, Networking, Storage and Analysis on Wednesday, November 18, 2015 in Austin, TX to share their experiences with Ceph in HPC...

Basic Sciences Computing Laboratory (BSCL)

The Basic Science Computing Laboratory (BSCL) mission is to provide supercomputing research support in the areas of molecular modeling, crystallography, and image processing. This laboratory provides researchers with access to a unique mixture of computational servers, workstations, visualization...

Cyber Enabled Discovery and Innovation

The research group of Professor Steven Girshick ( MSI Fellow ; Mechanical Engineering ) uses MSI to support their development of computational models of gas plasmas in which nanoparticles nucleate and grow. These plasmas have industrial applications, such as semiconductor processing and materials...

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