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Gaussian pseudopotentials with nonlinear core corrections for chemical accuracy

Willand, Alexander. Gaussian pseudopotentials with nonlinear core corrections for chemical accuracy. 2013, PhD Thesis, University of Basel, Faculty of Science.

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Official URL: http://edoc.unibas.ch/diss/DissB_10428

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Abstract

During the last decades, density functional theory (DFT) has proven its pivotal role for computational studies in the fields of condensed matter physics and quantum chemistry. Particularly the Kohn-Sham formalism (KS) of DFT has gained enormous popularity as an ab initio method applicable to relatively large systems. An essential ingredient for many large scale implementations of KS-DFT are pseudopotentials which are also frequently denoted as effective core potentials.
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.
Advisors:Goedecker, Stefan
Committee Members:Hutter, Jörg
Faculties and Departments:05 Faculty of Science > Departement Physik > Physik > Physik (Goedecker)
Item Type:Thesis
Thesis no:10428
Bibsysno:Link to catalogue
Number of Pages:101 Bl.
Language:English
Identification Number:
Last Modified:30 Jun 2016 10:53
Deposited On:18 Jul 2013 09:32

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