February 9, 2008
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The ABINIT and GRACE programs have been installed on the ITS HPC cluster.
ABINIT is a package whose main program allows one to find the total energy, charge density and electronic structure of systems made of electrons and nuclei (molecules and periodic solids) within Density Functional Theory (DFT), using pseudopotentials and a plane wave basis. ABINIT also includes options to optimize the geometry according to the DFT forces and stresses, or to perform molecular dynamics simulations using these forces, or to generate dynamical matrices, Born effective charges, and dielectric tensors. Excited states can be computed within the Time-Dependent Density Functional Theory (for molecules), or within Many-Body Perturbation Theory (the GW approximation).
GRACE (GRaphing, Advanced Computation and Exploration of data) is a WYSIWYG tool to make two-dimensional plots of numerical data. Its capabilities are roughly similar to GUI-based programs like Sigmaplot or Microcal Origin plus script-based tools like Gnuplot or Genplot. Its strength lies in the fact that it combines the convenience of a graphical user interface with the power of a scripting language which enables it to do sophisticated calculations or perform automated tasks.
Please see http://wiki.case.edu/ITS/High_Performance_Computing_Cluster for more information.
Posted by rab5 at 10:02 PM
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