Verification becomes more difficult with the growth of size and complexity in the simulations. However, simulation results are worthless without verification, which ensures that a simulation can reliably compute the results of a simulation with a known analytical solution. Simulations provide more control over variables and more detail in their outputs than their experimental counterparts while allowing for more runs at a fraction of the price. Using ParaView to compare simulated and analytical resultsĬomputer simulation is a key component in modern scientific analysis. ParaView can be seen visualizing the electronic structure of a terpyridine molecule (top two panels), along with numeric analysis of a line section through the volume (bottom two panels). As a large portion of the functionality is being added to libraries it is possible for us to expose it in more general purpose applications such as ParaView to augment existing data analysis techniques as well as focused applications such as Avogadro to provide highly focused functionality. This includes additional features in VTK to make chemistry visualization easier, and exposing more and more of this in ParaView and other more specialized applications. We are extending the work already done in Avogadro, and developing new applications and libraries to augment existing functionality. We are developing an open, extensible application framework that puts computational tools, data and domain specific knowledge at the fingertips of chemists. Kitware is creating a state-of-the-art computational workbench, making the premier computational chemistry codes and databases easily accessible to chemistry practitioners. Using ParaView in Computational ChemistryĬhemistry and in silico studies are playing an increasingly significant role in many areas of research. Multipacting in an SNS Cavity HOM Coupler
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