Application of object-oriented programming in a time-dependent density-functional theory calculation of exciton binding energies
Computational Physics
2013-03-12 v1 Materials Science
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.
Keywords
Cite
@article{arxiv.1303.2637,
title = {Application of object-oriented programming in a time-dependent density-functional theory calculation of exciton binding energies},
author = {Zeng-hui Yang and Carsten A. Ullrich},
journal= {arXiv preprint arXiv:1303.2637},
year = {2013}
}
Comments
3 figures