Large-scale linear system solver using secondary storage: self-energy in hybrid nanostructures

Abstract

We present a Fortran library which can be used to solve large-scale dense linear systems, Ax=b. The library is based on the LU decomposition included in the parallel linear algebra library PLAPACK and on its out-of-core extension POOCLAPACK. The library is complemented with a code which calculates the self-polarization charges and self-energy potential of axially symmetric nanostructures, following an induced charge computation method. Illustrative calculations are provided for hybrid semiconductor–quasi-metal zero-dimensional nanostructures. In these systems, the numerical integration of the self-polarization equations requires using a very fine mesh. This translates into very large and dense linear systems, which we solve for ranks up to 3×105. It is shown that the self-energy potential on the semiconductor–metal interface has important effects on the electronic wavefunction.