GPU acceleration of many‐body perturbation theory methods in MOLGW with OpenACC
Young‐Moo Byun,
Jejoong Yoo
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 with… Show more
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