All-Electron Plane-Wave Electronic Structure Calculations.

Area of Science:

• Computational Physics
• Materials Science
• Quantum Chemistry

Background:

• Accurate electronic structure calculations are crucial for understanding material properties.
• All-electron methods offer high accuracy but can be computationally demanding.
• Pseudopotential and localized basis set methods offer efficiency but require careful validation.

Purpose of the Study:

• To demonstrate a scalable plane wave basis approach for all-electron electronic structure calculations.
• To provide reference data for validating alternative computational methods.
• To assess the accuracy of pseudopotential and localized basis set calculations.

Main Methods:

• Developed an analytic, norm-conserving, regularized Coulomb potential.
• Implemented a scalable plane wave method supporting large energy cutoffs (up to 80 kRy).
• Applied the method to isolated atoms, crystals (diamond, silicon, MgO, Ar), and molecular systems (64 water molecules).

Main Results:

• Computed reference electronic properties including energies, band gaps, ionic forces, and stress tensors.
• Validated pseudopotentials and localized basis sets against all-electron results.
• Demonstrated the accuracy of the SCAN meta-GGA functional for diamond and silicon band structures.

Conclusions:

• The developed plane wave method provides reliable reference data for computational solid-state physics and chemistry.
• This approach enables accurate error estimation for pseudopotential and localized basis set methods.
• The study establishes a benchmark for future electronic structure calculations.