High performance computing applications for material physics

Abstract

The Spanish Initiative for Electronic Simulations with Thousands of Atoms (SIESTA) is a powerful modeling tool that analyzes the electrodynamics of a molecule or solid. It can also evaluate the photoelectric characteristics of N-body systems like Si clathrate QDs. SIESTA has two solvers for finding Eigenvalues, of which one is chosen as default based on the number of atoms in the molecule or solid being characterized: the Order-N solver is the default solver for problems with more than 1000 atoms; and the Diagon solver is the standard diagonalization algorithm. In an application in renewable energy materials, SIESTA can be used to characterize the electrical properties of many different molecular structures. By offering multiple solution algorithms, SIESTA is able to efficiently characterize molecules of many different sizes. This allows SIESTA to be scaled based on the size of the molecule it is characterizing.