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cond-mat.mtrl-sci2023★ 275 cited
GPAW: An open Python package for electronic-structure calculations
Jens Jørgen Mortensen, Ask Hjorth Larsen, Mikael Kuisma +44
We review the GPAW open-source Python package for electronic structure calculations. GPAW is based on the projector-augmented wave method and can solve the self-consistent density…
cond-mat.mtrl-sci2023
High-throughput search for triplet point defects with narrow emission lines in 2D materials
A. Sajid, F. Nilsson, S. Manti +3
We employ a first-principles computational workflow to screen for optically accessible, high-spin point defects in wide band gap two-dimensional (2D) crystals. Starting from an ini…