Accelerating Hybrid Density Functional Theory Molecular Dynamics Simulations by Seminumerical Integration, Resolution-of-the-Identity Approximation, and Graphics Processing Units

The computationally very demanding evaluation of the 4-center-2-electron (4c2e) integrals and their respective integral derivatives typically represents the major bottleneck within hybrid Kohn–Sham density functional theory molecular dynamics simulations. Building upon our previous works on seminume...

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Veröffentlicht in:	Journal of chemical theory and computation 2022-10, Vol.18 (10), p.6010-6020
Hauptverfasser:	Laqua, Henryk, Dietschreit, Johannes C. B., Kussmann, Jörg, Ochsenfeld, Christian
Format:	Artikel
Sprache:	eng
Schlagworte:	Adenine Approximation Bonding strength Density functional theory Dynamic structural analysis Electronic structure Evaluation Graphics processing units Hydrogen bonds Mathematical analysis Molecular dynamics Quantum Electronic Structure Self consistent fields Simulation Thymine
Online-Zugang:	Volltext
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