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cond-mat.mtrl-sci2017★ 7.7k cited
Advanced capabilities for materials modelling with Quantum ESPRESSO
P. Giannozzi, O. Andreussi, T. Brumme +47
Quantum ESPRESSO is an integrated suite of open-source computer codes for quantum simulations of materials using state-of-the art electronic-structure techniques, based on density-…
cond-mat.mtrl-sci2013★ 93 cited
Projector augmented wave calculation of x-ray absorption spectra at the L2,3 edges
Oana Bunau, Matteo Calandra
We develop a technique based on density functional theory and the projector augmented wave method in order to obtain the x-ray absorption cross section at a general edge, both in t…