density functional theory 1electronic structure 1high-performance computing 1open-source software 1plane-wave methods 1pseudopotentials 1
From the 1 of 21 linked papers with an AI index.
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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.other2017★ 21 cited
X-ray Magnetic and Natural Circular Dichroism from first principles: Calculation of K- and L1-edge spectra
N. Bouldi, N. J. Vollmers, C. G. Delpy-Laplanche +8
An efficient first principles approach to calculate X-ray magnetic circular dichroism (XMCD) and X-ray natural circular dichroism (XNCD) is developed and applied in the near edge r…