Bloch-state optimal basis sets: An efficient approach for electronic structure interpolation

Area of Science:

• Computational Physics
• Materials Science
• Quantum Chemistry

Background:

• Electronic structure calculations are crucial for understanding material properties.
• Traditional methods can be computationally expensive, limiting high-throughput studies.
• Interpolation techniques can accelerate calculations but often lack accuracy.

Purpose of the Study:

• To present an efficient k-space interpolation method for electronic structure.
• To enable accurate property prediction from a minimal set of density functional theory (DFT) wavefunctions.
• To accelerate high-throughput DFT studies.

Main Methods:

• Implementation of the optimal basis method for k-space interpolation.
• Interpolation of eigenvalues and wavefunctions onto arbitrary k-points.
• Application of interpolated wavefunctions in the Bethe-Salpeter equation for spectra simulation.

Main Results:

• Achieved high accuracy (within 0.01 eV) for interpolated eigenvalues with minimal computational cost.
• Successfully simulated X-ray absorption spectra for diverse systems, from small crystals to large supercells.
• Demonstrated the robustness and accuracy of the interpolation method through extensive testing.

Conclusions:

• The presented k-space interpolation method is efficient and accurate.
• This approach significantly reduces computational cost for electronic structure calculations.
• The method is expected to greatly accelerate high-throughput DFT studies and materials discovery.