Many-body dispersion corrections for periodic systems: an efficient reciprocal space implementation

Area of Science:

• Computational physics and chemistry
• Materials science
• Quantum chemistry

Background:

• Accurate calculation of van der Waals interactions is crucial for many materials.
• Existing methods for many-body dispersion (MBD) can be computationally expensive, especially for periodic systems.
• Efficient implementations are needed for broader applicability.

Purpose of the Study:

• To report energy and gradient expressions for the MBD@rsSCS scheme tailored for periodic boundary conditions.
• To enable efficient implementation of MBD@rsSCS, reducing computational cost.
• To facilitate accurate calculations for various crystalline and layered materials.

Main Methods:

• Developed energy and gradient expressions for MBD@rsSCS under periodic boundary conditions.
• Analogous to plane-wave RPA methods, sampling contributions in the first Brillouin zone.
• Avoided the use of large supercells for periodic systems.

Main Results:

• Achieved significant computational savings for materials with small and medium-sized unit cells.
• Successfully implemented and tested the method for geometry optimization and energy calculations.
• Demonstrated applicability to inorganic crystals, molecular crystals, and layered materials.

Conclusions:

• The reported MBD@rsSCS implementation provides an efficient and accurate method for calculating dispersion interactions in periodic materials.
• This approach offers a viable alternative to large supercell calculations, saving computational resources.
• The method is robust and applicable to a range of material types, advancing computational materials science.