Parallel Performance Analysis for Electronic Structure Calculation of Metal Nanoparticles

Abstract

Electronic structure calculation is necessary for metal nanoparticles composed of more than 1000 atoms to understand the intrinsic physical and chemical properties of nanoparticles. In this study, we analyzed the parallel performance of electronic structure calculation for metal nanoparticles by using the Vienna Ab-initio Simulation Package (VASP) program with large-scale computational resources. We found that VASP is suitable for the large-scale electronic structure calculation because the parallelization efficiency improved with increasing metal nanoparticle size (Pd₄₀₅, Pd₈₀₇, and Pd₁₂₈₉).