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arXiv · 1511.03506

QM/MM description of periodic systems

K. Doll·T. Jacob
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Abstract

A QM/MM implementation for periodic systems is reported. This is done for the case of molecules and for systems with two and three-dimensional periodicity, which is suitable to model electrolytes in contact with electrodes. Tests on different water-containing systems, ranging from the water dimer up to liquid water indicate the correctness of the scheme. Furthermore, molecular dynamics simulations are performed, as a possible direction to study realistic systems.

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K. Doll, T. Jacob. 2015-11-11. QM/MM description of periodic systems. https://doi.org/10.1142/s0219633615500546

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