Preprint
Oct 2026
SIESTA-QCOMP: Bridging Classical and Quantum Computing for Strongly Correlated Systems
Density Functional Theory (DFT) is the established workhorse of computational materials science, yet it faces fundamental challenges with strongly correlated electrons, such as in transition metal complexes and bond-breaking processes. While quantum computing offers a theoretically exact path to resolve these problems,...
Y. Pouillon, F. Marchesin, I. Tavernelli et al.
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