English
norskBlar i forfatter Artikler, rapporter og annet (kjemi) "Carloni, Paolo"
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Extreme Scalability of DFT-based QM/MM MD Simulations Using MiMiC
(Journal article; Tidsskriftartikkel; Peer reviewed, 2019-09-09)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 ... -
MiMiC: A Novel Framework for Multiscale Modeling in Computational Chemistry
(Journal article; Tidsskriftartikkel; Peer reviewed, 2019-04-18)We present a flexible and efficient framework for multiscale modeling in computational chemistry (MiMiC). It is based on a multiple-program multiple-data (MPMD) model with loosely coupled programs. Fast data exchange between programs is achieved through the use of MPI intercommunicators. This allows exploiting the existing parallelization strategies used by the coupled programs while maintaining a ... -
MiMiC: Multiscale Modeling in Computational Chemistry
(Journal article; Tidsskriftartikkel; Peer reviewed, 2020-03-20)Hybrid quantum mechanics/molecular mechanics (QM/MM) approaches are commonly used methods for investigating a plethora of chemical, biochemical, and biophysical processes that require explicit treatment of the electronic degrees of freedom when the system is too big to be entirely treated by QM methods alone (Warshel and Levitt, 1976; Senn and Thiel, 2009; Adhireksan et al., 2014; Campomanes et al., ...
