COF26: A new on-top functional for multiconfiguration pair-density functional theory 事件

COF26: A new on-top functional for multiconfiguration pair-density functional theory arXiv:2605.06215v2 Announce Type: replace-cross Abstract: Multiconfiguration pair-density functional theory (MC-PDFT) provides an efficient and accurate framework for computing electronic energies in strongly correlated molecular systems, with the quality of the on-top functional being a key determinant of its predictive accuracy. Here, we introduce MMCDDB26, a rigorously curated benchmark database comprising 7