Optimized Dirac Woods-Saxon basis for covariant density functional theory

The Woods-Saxon basis has achieved great success in both nonrelativistic and covariant density functional theories in recent years. Due to its nonanalytical nature, however, applications of the Woods-Saxon basis are numerically complicated and computationally time consuming. In this paper, based on the deformed relativistic Hartree-Bogoliubov theory in continuum (DRHBc), we check in detail the convergence with respect to the basis space in the Dirac sea. An optimized Dirac Woods-Saxon basis is proposed, whose corresponding potential is close to the nuclear mean field. It is shown that the basis space of the optimized Dirac Woods-Saxon basis required for convergence is substantially reduced compared with the original one. In particular, it does not need to contain the bases from continuum in the Dirac sea. The application of the optimized Woods-Saxon basis would greatly reduce computing resource for large-scale density functional calculations.

Automated summary

This paper proposes an optimized Dirac Woods-Saxon basis based on the DRHBc theory, which reduces the computational resource consumption significantly.