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Facilities and practices for linear response Hubbard parameters U and J in Abinit
Lórien MacEnulty, Matteo Giantomassi, Bernard Amadon +2
Members of the DFT+U family of functionals are increasingly prevalent methods of addressing errors intrinsic to (semi-) local exchange-correlation functionals at minimum computatio…
A parallel orbital-updating based plane-wave basis method for electronic structure calculations
Yan Pan, Xiaoying Dai, Stefano de Gironcoli +3
Motivated by the recently proposed parallel orbital-updating approach in real space method, we propose a parallel orbital-updating based plane-wave basis method for electronic stru…
Structural, electronic, vibrational and dielectric properties of LaBGeO from first principles
R. Shaltaf, H. K. Juwhari, B. Hamad +3
Structural, electronic, vibrational and dielectric properties of LaBGeO with the stillwellite structure are determined based on \textit{ab initio} density functional theory. Th…