Electronic structure interpolation via atomic orbitals

Abstract

We present an efficient scheme for accurate electronic structure interpolations based on the systematically improvable optimized atomic orbitals. The atomic orbitals are generated by minimizing the spillage value between the atomic basis calculations and the converged plane wave basis calculations on some coarse $k$-point grid. They are then used to calculate the band structure of the full Brillouin zone using the linear combination of atomic orbitals (LCAO) algorithms. We find that usually 16 -- 25 orbitals per atom can give an accuracy of about 10 meV compared to the full {\it ab initio} calculations. The current scheme has several advantages over the existing interpolation schemes. The scheme is easy to implement and robust which works equally well for metallic systems and systems with complex band structures. Furthermore, the atomic orbitals have much better transferability than the Shirley's basis and Wannier functions, which is very useful for the perturbation calculations.

References in corpus (6)

• The SIESTA method for ab initio order-N materials simulation
• Efficient index handling of multidimensional periodic boundary conditions
• Numerical atomic orbitals for linear scaling
• First Principles Calculation of Anomalous Hall Conductivity in Ferromagnetic bcc Fe
• Spectral and Fermi surface properties from Wannier interpolation
• Systematically improvable optimized atomic basis sets for {\it ab inito} calculations

Cited by in corpus (7)

• Accelerating Atomic Orbital-based Electronic Structure Calculation via Pole Expansion and Selected Inversion
• DeePKS+ABACUS as a Bridge between Expensive Quantum Mechanical Models and Machine Learning Potentials
• First-principles molecular dynamics study of deuterium diffusion in liquid tin
• Truncated Non-Local Kinetic Energy Density Functionals for Simple Metals and Silicon
• Retention and Recycling of Deuterium in Liquid Lithium-Tin Slab Studied by First-Principles Molecular Dynamics
• Importance profiles. Visualization of atomic basis set requirements
• Calculation of Berry curvature using nonorthogonal atomic orbitals