What is it about?
We developed an exact method to constrain the QM region of QM/MM simulations for diffusive systems. It is fully justified by a statistical mechanical derivation where we show that the phase space distribution is preserved.
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Why is it important?
This study paves the way to applications in the realm of chemistry, material science and biophysics, where static properties are sought.
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This page is a summary of: Boundary based on exchange symmetry theory for multilevel simulations. I. Basic theory, The Journal of Chemical Physics, July 2013, American Institute of Physics,
DOI: 10.1063/1.4816629.
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