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Showing 1 to 2 of 2 for “"EStCoMPP"”.
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Berechnung von Stufenkanten auf der As-bedeckten Si(111)-Oberfläche mit einem parallelisierten ab initio Programm
… this thesis presents the parallelisation of the EStCoMPP-code (EStCoMPP is an acronym for "Electronic Structure Code for Materials Properties and Processes"). Using Density-Functional-Theory EStCoMPP simulates many electron systems, found in molecules and solids and computes characteristics of …
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First principles theory of organic molecules on metal surfaces : formate, 3-thiophene-carboxylate and glycinate on Cu(110)
… surface. We have used the program package EStCoMPP (Electronic Structure Code for Material Properties and Processes) that is based on density functional theory, pseudopotential and supercell approaches. In order to accurately describe the molecule-metal surface interaction we have …