van der Waals dispersion interactions in molecular materials: beyond pairwise additivity

Area of Science:

• Computational chemistry
• Materials science
• Quantum mechanics

Background:

• van der Waals (vdW) dispersion interactions are fundamental to molecular materials.
• Current pairwise-additive models fail to capture the quantum-mechanical many-body nature of vdW interactions.
• Accurate modeling is essential for designing novel molecular systems.

Purpose of the Study:

• To review recent advancements in methods for capturing collective and many-body vdW interactions.
• To demonstrate the necessity and utility of explicit many-body treatments.
• To showcase applications in various molecular systems.

Main Methods:

• Focus on recent developments in computational methods for many-body vdW interactions.
• Analysis of existing studies employing these advanced methods.
• Application examples across different scales of molecular systems.

Main Results:

• Explicit many-body treatments are essential for qualitative and quantitative accuracy.
• Collective effects significantly influence the structure and stability of molecular materials.
• Accurate vdW interaction modeling is demonstrated for dimers, host-guest complexes, and crystal polymorphism.

Conclusions:

• Advanced many-body methods are indispensable for accurate modeling of vdW interactions.
• These methods enable a deeper understanding and rational design of molecular materials.
• The presented approaches offer significant improvements over traditional pairwise models.