A Software for Generating and Optimizing Pseudopotentials
CIMRMAN, R. ., VACKÁŘ, J. ., NOVÁK, M. . A Software for Generating and Optimizing Pseudopotentials. Bzové 339, Karolinka, 2019.
|Anglický název:||A Software for Generating and Optimizing Pseudopotentials|
|Místo konání:||Bzové 339, Karolinka|
|Autoři:||Ing. Robert Cimrman Ph.D. , Jiří Vackář , Matyáš Novák|
|Abstrakt EN:||In electronic structure calculations within the context of the density functional theory, a pseudopotential approach is often used to reduce numerical difficulties by hiding the core singularity as well as non-valence electrons. However, designing an accurate and efficient pseudopotential is a non-trivial task as there are many, often contradictory, criteria on the pseudopotential "optimality". In the poster we describe our approach and its new implementation for generating and optimizing the so called environment-reflecting all-electron pseudopotentials, that have many desirable properties, for example the applicability to an atom site-specific configuration.|