Calculating band structure is not an easy task when nonlocal density functionals and plane-wave basis sets are adopted, non-SCF method is slow and Wannier interpolation is troublesome. We propose a new method called Hamiltonian transformation to calculate band structures. It constructs the quasi-Hamiltonian matrix using several eigenvalues and corresponding eigenvectors at the uniform k-point grids, then performing Fourier interpolation to obtain the quasi-Hamiltonian at any k-point. We find some inversible transformations make the quasi-Hamiltonian matrix decays faster in real space, which generates more accurate band structures. The decay properties of Hamiltonian transformation associated with both sparse and dense Hamiltonian matrices are analyzed using approximation theory and matrix analysis. We have proved that Hamiltonian transformation applies to all systems and all functionals, and it is fast and convenient compared to existing methods.

Decay properties of Hamiltonian transformation with applications to band structure calculation

Fall 2022 abstracts, posters, and presentations will launch in mid-September.

ACS Fall 2022

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.