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Real-space ab-initio calculations of electronic states and properties of non-periodic structures, methods development, density-functional theory, finite-element method, pseudopotential construction, environment-reflecting pseudopotentials.

 

O. Čertík, J.E. Pask, I. Fernando, R. Goswami, N. Sukumar, L.A. Collins, G. Manzini, J. Vackář,
High-order finite element method for atomic structure calculations,
Comput. Phys. Comm. 297 (2024) 109051(1) - 109051(17).

M. Novák, J. Vackář, R. Cimrman, O. Šiprm
Adaptive Anderson mixing for electronic structure calculations 
Comput. Phys. Comm. 292 (2023) 108865(1) - 108865(18). 

 

ResearcherID: G-9507-2014
SCOPUS ID: 6602468969