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Proposing Institution

Lehrstuhl theoretische Physik/Quantum Transport und Spintronics
Project Manager

Dr. David Egger
Universitätsstr. 31
93053 Regensburg
Abstract
In this project, we will test the applicability and scalability of exact exchange routines for calculating the electronic structure of materials. Test systems will include solid-state materials such as prototypical semiconductors, e.g., silicon and gallium arsenide. But we will also work on interfaces between materials, such as molecules and metallic surfaces. Our theoretical framework is density functional theory (DFT), based on accurate pseudopotentials and implemented in a plane-wave basis. In the test phase, we will use already existing DFT codes, which will later be augmented with new routines and features, once the project goes into its full mode within the framework of a standard stand-alone project. But before that it is critical for us to test the applicability and scalability of the currently available routines. Therefore, the goal of this test project is to test whether the routines of the codes we use are scaling appropriately on LRZ. From this test project, we expect to be able to improve the accuracy of our calculations in a follow-up standard project.

Impressum, Conny Wendler