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The effect of dopant‐dopant interaction on diffusion in silicon for a specific set of impurities is modeled. The first step in the modeling process involved quantum chemical calculations. The connection between the atomic scale results and macroscopic behavior was made through the medium for transmission of interactions between dopants. The molecular orbitals of the lattice system comprise that medium; consequently, interactions can be transmitted, with minimal reduction in magnitude, over separations of hundreds of lattice spacings. Macroscopically, additional flux components are generated that modify the conventional expression of Fick’s second law. Detailed simulation of boron and phosphorous diffusion in germanium‐rich regions of silicon illustrate the power of this approach to successfully model and predict the complex behavior exhibited by a particular set of interacting dopant species.