Data for "Low-rank compression of two-electron reduced density matrices"

Résumé fourni par la source

This dataset contains the raw data supporting the manuscript "Low-rank compression of two-electron reduced density matrices" by Kemal Atalar, Hugh G. A. Burton, Andreas Gruneis, and George H. Booth. The manuscript introduces and benchmarks a structure-preserving low-rank representation of two-electron reduced density matrices (2RDMs) and transition 2RDMs. The decomposition couples Coulomb and exchange channels through a common set of low-rank factors, preserving the fermionic wedge-product structure under truncation. The data archived here support the reported tests on hydrogen chains, alkane chains, training-set energy errors, and nonadiabatic molecular dynamics of photoexcited H28 chains using compressed reduced-density-matrix intermediates. The open-source code associated with the manuscript is available at: https://github.com/BoothGroup/evcont

Ce résumé expose les affirmations des auteurs. BNTIC ne l’interprète pas comme une validation indépendante des résultats.