Application of object-oriented programming in a time-dependent density-functional theory calculation of exciton binding energies

TL;DR

This paper demonstrates how object-oriented programming enhances the development, debugging, extension, and parallelization of time-dependent density-functional theory calculations for exciton binding energies.

Contribution

It presents a case study showing the advantages of object-oriented programming in scientific computing, specifically for exciton binding energy calculations using TDDFT.

Findings

Object-oriented approach facilitates code development and debugging.

Parallelism is easily integrated using object-oriented techniques.

Code reuse is promoted through object-oriented design.

Abstract

This paper discusses the benefits of object-oriented programming to scientific computing, using our recent calculations of exciton binding energies with time-dependent density-functional theory (arXiv: 1302.6972) as a case study. We find that an object-oriented approach greatly facilitates the development, the debugging, and the future extension of the code by promoting code reusing. We show that parallelism is added easily in our code in a object-oriented fashion with ScaLAPACK, Boost::MPI and OpenMP.