Mohr, Stephan. Fast and accurate electronic structure methods : large systems and applications to boron-carbon heterofullerenes. 2013, PhD Thesis, University of Basel, Faculty of Science.
Official URL: http://edoc.unibas.ch/diss/DissB_10493
The first part of this Thesis shows in the beginning the theoretical background of DFT and linear scaling methods and describes then in detail the various steps that had to be taken in order to develop a fully functional code that can perform ab-initio calculations with a time requirement scaling only linearly with respect to the size of the system. The benchmarks done with the code demonstrate its ability to give very accurate results, its appealing speed and its excellent parallelization.
The second part of the Thesis uses an existing DFT code in order to investigate the energy landscape of boron-carbon heterofullerenes. It turned out that there exist many configurations which are much lower in energy than those known so far. Furthermore they exhibit a completely new structural motif. Whereas up to now it has been believed that the boron atoms should be isolated and distributed over the entire surface of the cluster, this new structural motif consists of configurations where the boron atoms are aggregated at one location to form a patch.
|Committee Members:||Deutsch, Thierry|
|Faculties and Departments:||05 Faculty of Science > Departement Physik > Physik > Physik (Goedecker)|
|Bibsysno:||Link to catalogue|
|Number of Pages:||230 S.|
|Last Modified:||30 Jun 2016 10:53|
|Deposited On:||06 Sep 2013 11:45|
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