Cesar R. S. da Silva

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Iron in the major lower mantle (LM) minerals undergoes a high spin (HS) to low spin (LS) transition at relevant pressures (23-135 GPa). Previous failures of standard first principles approaches to describe this phenomenon have hindered its investigation and the clarification of important consequences. Using a rotationally invariant formulation of LDA + U we(More)
The thermoelastic properties of ferropericlase Mg(1-x)Fe(x)O (x = 0.1875) throughout the iron high-to-low spin cross-over have been investigated by first principles at Earth's lower mantle conditions. This cross-over has important consequences for elasticity such as an anomalous bulk modulus (K(S)) reduction. At room temperature the anomaly is somewhat(More)
We present the initial architecture and implementation of VLab, a Grid and Web Service-based system for enabling distributed and collaborative computational chemistry and material science applications for the study of planetary materials. The requirements of VLab include job preparation and submission, job monitoring, data storage and analysis, and(More)
This paper describes the metadata and metadata management algorithms necessary to handle the concurrent execution of multiple tasks from a single workflow, in a collaborative service oriented architecture environment. Metadata requirements are imposed by the distributed workflow that calculates thermoelastic properties of materials at high pressures and(More)
We have developed a scheme for remote visualization of large collections of scientific data by supporting an expandable database and providing clients the option of an on-line data repository. A fat client approach within client-server paradigm in which the visualization software and database always reside on the server is exploited. The application classes(More)
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