High-Performance, Graphics Processing Unit-Accelerated Fock Build Algorithm

We present a high-performance, GPU (graphics processing unit)-accelerated algorithm for building the Fock matrix. The algorithm is designed for efficient calculations on large molecular systems and uses a novel dynamic load balancing scheme that maximizes the GPU throughput and avoids thread diverge...

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Veröffentlicht in:	Journal of chemical theory and computation 2020-12, Vol.16 (12), p.7232-7238
Hauptverfasser:	Barca, Giuseppe M. J, Galvez-Vallejo, Jorge L, Poole, David L, Rendell, Alistair P, Gordon, Mark S
Format:	Artikel
Sprache:	eng
Schlagworte:	Algorithms Chemistry Chemistry, Physical Dynamic loads Graphics processing units Physical Sciences Physics Physics, Atomic, Molecular & Chemical Science & Technology Synchronism
Online-Zugang:	Volltext
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