Diatomic Molecules

Berkowitz, J.

doi:10.1016/b978-0-12-801943-6.00003-4

Cited by 1 publication

(1 citation statement)

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“…An estimate of the initial population of these states after XUV excitation was calculated based on the measured XUV spectrum and the absolute partial photoionization cross-sections from literature. 25 Due to the small photoionization cross sections of the higher lying states 26 most of the excited state population is found in the five lowest cationic states, as has been pointed out previously. 13 As indicated in Fig.…”

Section: Resultsmentioning

confidence: 63%

Extreme Scalability of DFT-Based QM/MM MD Simulations Using MiMiC

Bolnykh

Olsen²,

Meloni³

et al. 2019

Preprint

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We present a highly scalable DFT-based QM/MM implementation developed within MiMiC, a recently introduced multiscale modeling framework that uses a loose-coupling strategy in conjunction with a multiple-program multiple-data (MPMD) approach. The computation of electrostatic QM/MM interactions is parallelized exploiting both distributed- and shared-memory strategies. Here, we use the efficient CPMD and GROMACS programs as QM and MM engines, respectively. The scalability is demonstrated through large-scale benchmark simulations of realistic biomolecular systems employing GGA and hybrid exchange-correlation functionals. We show that the loose-coupling strategy adopted in MiMiC, with its inherent high flexibility, does not carry any significant computational overhead compared to a tight-coupling scheme. Furthermore, we demonstrate that the adopted parallelization strategy enables scaling of up to 13,000 CPU cores with efficiency above 70%, thus making DFT-based QM/MM MD simulations using hybrid functionals at the nanosecond scale accessible.

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Section: Resultsmentioning

confidence: 63%