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  • NWChem

NWChem

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An open-source application for general-purpose quantum chemical calculation, laying emphasis on excited states and time evolution. It is based on time-dependent density functional theory (TDDFT) and the QM/MM calculation. It enables efficient massive parallel computing up to one hundred thousands processes. It supports the relativistic effect and offers the basis choice between the Gaussian basis and the plane-wave basis.

Development of High-performance Perfluoro Polymer Electret

Seonwoo KIM and Yuji SUZUKI

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