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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 integrated suite of computer codes for electronic-structure calculations and materials modeling, based on density-functional theory, plane waves, and pseudop…
cond-mat.mtrl-sci2009★ 5 cited
Non-Koopmans Corrections in Density-functional Theory: Self-interaction Revisited
I. Dabo, M. Cococcioni, N. Marzari
In effective single-electron theories, self-interaction manifests itself through the unphysical dependence of the energy of an electronic state as a function of its occupation, whi…