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Optimization of Pseudopotentials for Electronic Structure Calculations

CIMRMAN, R.., VACKÁŘ, J.., NOVÁK, M.. Optimization of Pseudopotentials for Electronic Structure Calculations. In PROCEEDINGS OF COMPUTATIONAL MECHANICS 2019. Plzeň: University of West Bohemia, 2019. s. 34-36. ISBN: 978-80-261-0889-4 , ISSN: neuvedeno
Jazyk publikace: eng
Anglický název: Optimization of Pseudopotentials for Electronic Structure Calculations
Rok vydání: 2019
Místo konání: Srní
Název zdroje: University of West Bohemia
Autoři: Ing. Robert Cimrman Ph.D. , Jiří Vackář , Matyáš Novák
Abstrakt EN: The electronic structure calculations represent a rigorous tool for predicting and understanding the properties of materials from first principles. 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", such as smoothness, softness (no strongly oscillating pseudo-wavefunctions), transferability (validity in different neighboring atom configurations, reproduction of scattering properties in a wide range of energies), computational efficiency, etc. In the contribution we describe our approach and its new implementation for generating and optimizing the so called environment-reflecting all-electron pseudopotentials and show examples of their optimization.
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