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Modeling Software, Tools, and Programs

We utilize a number of large-scale computer simulation codes and visualization tools to perform ab initio calculations and analyze the results.

We find the Materials Project extremely useful for our materials design efforts. We extensively use codes such VASP (Viena Ab-initio Simulation Package) and Abinit, as well as the visualization programs VESTA, VMD, gOpenMol, and the Nanotube Modeler. Our group also writes large scale tight binding codes to simulate electronic structure properties of various materials. Dynamical phonon calculations are performed by utilizing the Phonopy package and by in-house codes. The Comsol softawer is used for coarse-grained modeling.

 

VASPabinitw2kVMDgOpenMolNanotube ModelerBand Structure Viewer

 

 

 

Advanced Materials and Devices Theory Group of Prof. Lilia M. Woods
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