First-principles studies of materials with strong electronic correlations introduce additional theoretical complexities and computational costs, even more so if lattice degrees of freedom also play a role. To address these challenges, we show how direct and phonon-mediated electron-electron interactions can be treated...
J. Berges, Samuel Poncé, Mario Caserta et al.· 0 citations
Periodic solids with strongly interacting electrons display phenomena -- from Mott localization to high-temperature superconductivity -- that escape conventional band theory. Efforts to address this unconventional physics have been typically cast in the language of Green's function theories and the associated frequency...
Matteo Quinzi, Andrea Pintus, Tommaso Chiarotti et al.· 0 citations
Li$_x$CoO$_2$ is a prototypical layered cathode material for Li-ion batteries, yet its accurate description from first principles remains challenging because of self-interaction errors, weak interlayer interactions, and a complex magnetic energy landscape. Here, we present a systematic investigation of the structural,...
Valentina Sanella, Cristiano Malica, A. Carta et al.· 0 citations
The present work provides the first full exposition of QCML as a framework for quantum geometry, establishing its mathematical foundation and demonstrating how operator-level tools from quantum geometry can be directly applied to data.
A. Abanov, Luca Candelori, H. Steinacker et al.· arXiv.org· 2 citations· ⚡1
Iterative diagonalization is the dominant cost of plane-wave density-functional theory (DFT), with search-space orthogonalization scaling particularly quickly with problem size and the number of target states. We present a randomized block Davidson-type eigensolver that replaces Euclidean orthogonalization with randomi...
Moritz Gubler, Taejun Park, Augustin Bussy et al.· 1 citation
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