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October 1, 2025Open Access

MC25: An Accurate Meta Pair-Density Functional for Multiconfiguration Pair-Density Functional Theory and Linearized Pair-Density Functional Theory

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Authors

DZDayou ZhangYKY. K. KimMHMatthew R. Hennefarth

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Overview

New hybrid meta functional MC25 improves excitation energies in multiconfiguration pair-density functional theory and linearized pair-density functional theory, indicating enhanced accuracy.

Key Points

  • MC25 achieves a mean unsigned error of 0.14 eV for excitation energies, significantly improving upon previous models.
  • It demonstrates superior accuracy for both ground-state and excitation energies compared to 18 other tested methods.
  • The study introduces MC25L, a local functional that, despite lower accuracy than MC25, outperforms other local on-top functionals.
  • The findings confirm MC25's effectiveness for both strongly and weakly correlated systems, suggesting practical applications.

Cite This Study

Zhang et al. (2025) studied this question.

synapsesocial.com/papers/68dd91cbfe798ba2fc4988b6https://doi.org/10.26434/chemrxiv-2025-n2c9l
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