density functional theory 1electronic structure 1high-performance computing 1open-source software 1plane-wave methods 1pseudopotentials 1
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Showing 2026 · cond-mat.mtrl-sciShow all
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cond-mat.mtrl-sci2026★ 1 cited
Single Atom Magnets on Thermally Stable Adsorption Sites: Dy on NaCl(100)
M. Pivetta, M. Blanco-Rey, S. Reynaud +14
We report magnetic bistability in single Dy atoms on NaCl(100) thin films. Individual Dy atoms substituting Na at the surface of the NaCl layer are thermally stable up to at least…
cond-mat.mtrl-sci2026
Acceleration of Atomistic NEGF: Algorithms, Parallelization, and Machine Learning
Mathieu Luisier, Nicolas Vetsch, Alexander Maeder +8
The Non-equilibrium Green's function (NEGF) formalism is a particularly powerful method to simulate the quantum transport properties of nanoscale devices such as transistors, photo…