Tuesday, March 12, 2013

1303.2637 (Zeng-hui Yang et al.)

Application of object-oriented programming in a time-dependent
density-functional theory calculation of exciton binding energies
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Zeng-hui Yang, Carsten A. Ullrich
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.
View original: http://arxiv.org/abs/1303.2637

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