System-Specific Separable Basis Based on Tucker Decomposition: Application to Density Functional Calculations.

ABSTRACT: For fast density functional calculations, a suitable basis that can accurately represent the orbitals within a reasonable number of dimensions is essential. Here, we propose a new type of basis constructed from Tucker decomposition of a finite-difference (FD) Hamiltonian matrix, which is intended to reflect the system information implied in the Hamiltonian matrix and satisfies orthonormality and separability conditions. By introducing the system-specific separable basis, the computation time for FD density functional calculations for seven two- and three-dimensional periodic systems was reduced by a factor of 2-71 times, while the errors in both the atomization energy per atom and the band gap were limited to less than 0.1 eV. The accuracy and speed of the density functional calculations w

SUBMITTER: Woo J 

PROVIDER: S-EPMC9098162 | biostudies-literature | 2022 May

REPOSITORIES: biostudies-literature