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Optimized pseudopotentials for electronic structure calculations
Citace: 
CIMRMAN, R. ., VACKÁŘ, K. ., NOVÁK, M. . Optimized pseudopotentials for electronic structure calculations. Olomouc, 2019.


Druh:  PŘEDNÁŠKA, POSTER 
Jazyk publikace:  eng 
Anglický název:  Optimized pseudopotentials for electronic structure calculations 
Rok vydání:  2019 
Místo konání:  Olomouc 
Autoři:  Ing. Robert Cimrman Ph.D. , Kiří Vackář , Matyáš Novák 
Abstrakt EN:  The electronic structure calculations represent a rigorous tool for predicting and understanding the properties of materials from first principles. Our research in this field is motivated by the interest in a detailed modelling of cracks in iron, where we wish to compute potentials for molecular dynamics simulations around a crack tip that would be as precise as possible. 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 nonvalence electrons. However, designing an accurate and efficient pseudopotential is a nontrivial task as there are many, often contradictory, criteria on the pseudopotential ``optimality'', such as smoothness, softness (no strongly oscillating pseudowavefunctions), 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 environmentreflecting allelectron pseudopotentials, that have many desirable properties, for example the applicability to an atom sitespecific configuration. Several strategies for both the pseudopotential optimization and the related nonlinear constraints resolution will be presented using numerical examples computed with our code. 
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