期刊
MOLECULAR PHYSICS
卷 110, 期 19-20, 页码 2579-2586出版社
TAYLOR & FRANCIS LTD
DOI: 10.1080/00268976.2012.721016
关键词
polarizable embedding; parallel calculations; excitation energies; response theory
资金
- Research Council of Norway through Center of Excellence [179568/V30]
- European Research Council [279619]
- Danish Councils for Independent Research
- Lundbeck Foundation
- Villum Kann Rasmussen Foundation
- European Research Council (ERC) [279619] Funding Source: European Research Council (ERC)
We present a parallel implementation of the Polarizable Embedding (PE) method, an advanced quantum mechanics/molecular mechanics (QM/MM) approach, for Hartree-Fock (PE-HF) and density functional theory (PE-DFT). The parallelization includes calculations of energies and linear, quadratic, and cubic response functions. The couplings to the QM system due to the polarizable embedding potential have been implemented using a master/slave approach. The implementation shows good scaling behaviour, demonstrated through calculations on a small (a water molecule in a bulk of water molecules) and a larger system (Green Fluorescent Protein (GFP)).
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