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cond-mat.mtrl-sci2023
A method of calculating bandstructure in real-space with application to all-electron and full potential
Dongming Li, James Kestyn, Eric Polizzi
We introduce a practical and efficient approach for calculating the all-electron full potential bandstructure in real space, employing a finite element basis. As an alternative to…
cond-mat.mtrl-sci2020
From Fundamental First-Principle Calculations to NanoEngineering Applications: Review of the NESSIE project
James Kestyn, Eric Polizzi
This paper outlines how modern first-principle calculations can adequately address the needs for ever higher levels of numerical accuracy and high-performance in large-scale electr…