Order-Nfirst-principles calculation method for self-consistent ground-state electronic structures of semi-infinite systems

Abstract

We present an efficient and highly accurate first-principles calculation method with linear system-size scaling to determine the self-consistent ground-state electron-charge densities of nanostructures suspended between semi-infinite bulks by directly minimizing the energy functional. By making efficient use of the advantages of the real-space finite-difference method, we can impose arbitrary boundary conditions on models and employ spatially localized orbitals. These advantages enable us to calculate the ground-state electron-charge densities in semi-infinite systems. Examples of electronic structure calculations for a one-dimensional case and a conductance calculation for sodium nanowires are presented. The calculated electronic structure of the one-dimensional system agrees well with the exact analytical solution, and the conduction properties of the sodium nanowires are consistent with experimental and other theoretical results. These results imply that our procedure enables us to accurately compute self-consistent electronic structures of semi-infinite systems.