Willand, Alexander. Gaussian pseudopotentials with nonlinear core corrections for chemical accuracy. 2013, PhD Thesis, University of Basel, Faculty of Science.
Official URL: http://edoc.unibas.ch/diss/DissB_10428
Adding a non-linear core correction (NLCC) to the well established Dual Space Gaussian type pseudopotentials, new pseudopotentials are constructed for the Perdew Burke Ernzerhof (PBE) functional. These potentials exhibit impressive features of transferability and accuracy of the results, without increasing the hardness of the pseudoatom, and they are benchmarked with respect to highly precise all-electron results of different physical and chemical quantities. The error introduced by pseudopotential approximation is sensibly lower than the one given by any small or medium size Gaussian basis sets in an all-electron calculation. Our results show that, when combined with systematic basis sets, norm-conserving pseudopotential calculations can be as accurate as all-electron calculations.
|Committee Members:||Hutter, Jörg|
|Faculties and Departments:||05 Faculty of Science > Departement Physik > Physik > Physik (Goedecker)|
|Bibsysno:||Link to catalogue|
|Number of Pages:||101 Bl.|
|Last Modified:||30 Jun 2016 10:53|
|Deposited On:||18 Jul 2013 09:32|
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