The recent Nobel prize in Chemistry reminds us of the incredible power of multiscale models for simulating molecular matter in many branches of chemistry and related disciplines. Sometimes a simple, atomistic description of the environment is enough. But often we are interested in molecular processes in complex environments, where modelling on the resolution of electrons is needed throughout. In this talk I will describe a new model, and a new software package that implements it, for embedding one mean field method in an environment described with a simpler mean field method. This idea extends the applicability of semiempirical and tight-binding models (by improving accuracy using density functional theory); and allows for greatly improved efficiency, and hence sampling, in density functional dynamics calculations by treating a large part of the system using simpler electronic structure methods.

Embedded mean-field theory: A new paradigm for multiscale chemical simulation

248th National Meeting (2014)

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