Multireference Methods for Chemistry and Materials Science: Automated Active Spaces, Efficient Dynamic Correlation,...

Area of Science:

• Quantum Chemistry
• Computational Materials Science

Background:

• Multiconfigurational approaches were historically complex, requiring expert intervention.
• Recent developments aim to democratize these powerful computational tools.

Purpose of the Study:

• To review the state-of-the-art in multiconfigurational methods.
• To highlight advancements making these methods more robust, efficient, and applicable to challenging chemical systems.

Main Methods:

• Automated active-space selection for large-scale multireference calculations.
• Extensions of pair-density functional theory for correlation energy recovery.
• Product-form wave functions for localized active space methods.

Main Results:

• Enabling accurate modeling of vertical excitations and chemical reactivity.
• Efficient treatment of excited-state dynamics and training machine-learned potentials.
• Computation of multiconfigurational band structures for extended systems.

Conclusions:

• Multiconfigurational methods are becoming more routine and accessible.
• These advancements facilitate high-impact applications in chemical and materials science.