Transferability of Pseudopotentials

Goedecker, S. and Maschke, K.. (1992) Transferability of Pseudopotentials. Physical Review A , 45 (1). pp. 88-93.

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Pseudopotentials have become an important tool for the calculation of electronic and structural properties of molecules and solids. The extensive experience with pseudopotentials shows that they accurately describe the properties of matter. It remains to be understood, however, why the same pseudopotential can describe atoms in different chemical environments. We show that this transferability is related to the existence of a region around the nuclei where the charge density is practically independent of the chemical environment.
Faculties and Departments:05 Faculty of Science > Departement Physik > Physik > Physik (Goedecker)
UniBasel Contributors:Goedecker, Stefan
Item Type:Article, refereed
Article Subtype:Research Article
Publisher:American Physical Society
Note:Publication type according to Uni Basel Research Database: Journal article
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Last Modified:16 Apr 2020 07:40
Deposited On:16 Apr 2020 07:40

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