Jetze Sikkema

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We present an accurate adaptive multiscale molecular dynamics method that will enable the detailed study of large molecular systems that mimic experiment. The method treats the reactive regions at the quantum mechanical level and the inactive environment regions at lower levels of accuracy, while at the same time molecules are allowed to flow across the(More)
Applications of quantum chemistry have evolved from single or a few calculations to more complicated workflows, in which a series of interrelated computational tasks is performed. In particular multiscale simulations, which combine different levels of accuracy, typically require a large number of individual calculations that depend on each other.(More)
A new approach for relativistic correlated electron structure calculations is proposed by which a transformation to a two-spinor basis is carried out after solving the four-component relativistic Hartree-Fock equations. The method is shown to be more accurate than approaches that apply an a priori transformation to a two-spinor basis. We also demonstrate(More)
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