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NICE Résumé de rapport

Project ID: IST-1999-29111
Financé au titre de: FP5-IST
Pays: Ireland

Software procedure based upon OpenDX for STM image visualisation

To compare the images obtained from scanning tunnelling microscopy with calculations of quantum mechanical density of states, graphical software must be interfaced to electronic structure codes. We have developed a set of DX instruction files which allows for the mapping of single electron orbitals onto constant current STM surfaces.

The package takes as input the set of orbitals obtained from the quantum chemistry programme system TURBOMOLE and converts these to DX data objects. The constant current surface is then computed and the desired orbital is projected onto this surface and displayed.

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Reported by

Lee Maltings, Prospect Row
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