GPU acceleration of many-body perturbation theory methods in MOLGW with OpenACC |
| |
Authors: | Young-Moo Byun Jejoong Yoo |
| |
Institution: | Department of Physics, Sungkyunkwan University, Suwon, Republic of Korea |
| |
Abstract: | Quasiparticle self-consistent many-body perturbation theory (MBPT) methods that update both eigenvalues and eigenvectors can calculate the excited-state properties of molecular systems without depending on the choice of starting points. However, those methods are computationally intensive even on modern multi-core central processing units (CPUs) and thus typically limited to small systems. Many-core accelerators such as graphics processing units (GPUs) may be able to boost the performance of those methods without losing accuracy, making starting-point-independent MBPT methods applicable to large systems. Here, we GPU accelerate MOLGW, a Gaussian-based MBPT code for molecules, with open accelerators (OpenACC) and achieve speedups of up to over 32 open multi-processing (OpenMP) CPU threads. |
| |
Keywords: | GPU many-body perturbation theory MOLGW OpenACC quasiparticle self-consistent GW |
|
|