From the 1 of 28 linked papers with an AI index.
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Quantum ESPRESSO: a modular and open-source software project for quantum simulations of materials
P. Giannozzi, S. Baroni, N. Bonini +30
Quantum ESPRESSO is an open‑source software suite for performing density‑functional theory calculations of electronic structure and materials properties using plane‑wave and pseudo…
First principles calculations of X-ray absorption in an ultrasoft pseudopotentials scheme: from -quartz to high-T compounds
Christos Gougoussis, Matteo Calandra, Ari P. Seitsonen +1
We develop a first-principles scheme based on the continued fraction approach an d ultrasoft pseudopotentials to calculate K-edge X-ray absorption spectra in solids. The method all…
First-principles theory of the orbital magnetization
Davide Ceresoli, Uwe Gerstmann, Ari P. Seitsonen +1
We compute the orbital magnetization in real materials by evaluating a recently discovered formula for periodic systems, within density functional theory. We obtain improved values…