GPU acceleration of many‐body perturbation theory methods in MOLGW with OpenACC

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 mo...

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Veröffentlicht in:	International journal of quantum chemistry 2024-03, Vol.124 (5), p.n/a
Hauptverfasser:	Byun, Young‐Moo, Yoo, Jejoong
Format:	Artikel
Sprache:	eng
Schlagworte:	Accelerators Central processing units CPUs Eigenvalues Eigenvectors Elementary excitations GPU Graphics processing units many‐body perturbation theory MOLGW OpenACC Perturbation theory quasiparticle self‐consistent GW
Online-Zugang:	Volltext
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