density functional theory 1electronic structure 1high-performance computing 1open-source software 1plane-wave methods 1pseudopotentials 1
From the 1 of 2 linked papers with an AI index.
29.3k citations · 29.3k across the 2 of their papers we have counts for
2 papers
physics.comp-ph2021★ 13 cited
IRA: A shape matching approach for recognition and comparison of generic atomic patterns
Miha Gunde, Nicolas Salles, Anne Hémeryck +1
We propose a versatile, parameter-less approach for solving the shape matching problem, specifically in the context of atomic structures when atomic assignments are not known a pri…
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…