Electronic structure interpolation via atomic orbitals.

Area of Science:

• Condensed Matter Physics
• Computational Materials Science
• Quantum Chemistry

Background:

• Accurate electronic structure calculations are crucial for materials science.
• Traditional methods can be computationally expensive, especially for large systems or complex band structures.
• Developing efficient interpolation schemes is key to accelerating materials discovery.

Purpose of the Study:

• To present an efficient and accurate scheme for electronic structure interpolation.
• To introduce systematically improvable optimized atomic orbitals.
• To demonstrate the robustness and transferability of the proposed method.

Main Methods:

• Generating optimized atomic orbitals by minimizing spillage between atomic basis and plane wave calculations.
• Utilizing linear combination of atomic orbitals (LCAO) algorithms for band structure calculations.
• Systematically varying the number of atomic orbitals per atom to assess accuracy.

Main Results:

• Achieved accuracy of approximately 10 meV compared to ab initio calculations using 16-25 orbitals per atom.
• Demonstrated systematic improvement in accuracy with an increased number of atomic orbitals.
• Showcased the scheme's effectiveness for both metallic and complex band structure systems.

Conclusions:

• The proposed method offers an efficient and accurate approach for electronic structure interpolation.
• Optimized atomic orbitals exhibit superior transferability compared to existing basis sets.
• This scheme facilitates faster and more reliable materials property predictions and perturbation calculations.