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cond-mat.mtrl-sci2023★ 2 cited
Local symmetry groups for arbitrary wavevectors
Emanuele Maggio, Andriy Smolyanyuk, Jan M. Tomczak
We present an algorithm for the determination of the local symmetry group for arbitrary k-points in 3D Brillouin zones. First, we test our implementation against tabulated results…
cond-mat.mtrl-sci2016
100: a plane wave perspective for small molecules
Emanuele Maggio, Peitao Liu, Michiel J. van Setten +1
In a recent work, van Setten and coworkers have presented a carefully converged study of 100 closed shell molecules [J. Chem. Theory Comput. 11, 5665 (2015)]. For two diff…