#density functional theory

topicdensity functional theory

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cond-mat.mtrl-sci2009★ 29.3k cited

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…