We developed a stochastic embedding DFT (se-DFT) method that reduces dramatically the stochastic errors on the forces within an embedded sub-system. The method relies on an exact separation of the density matrix into two parts, an inner part calculated deterministically and an external part evaluated stochastically. For validation, we applied the method to p-nitroaniline embedded in water. As shown in the figure, the stochastic noise in the forces on p-nitroaniline is more than an order of magnitude smaller than the errors in the forces on the non-embedded water molecules.

Stochastic embedding DFT: Theory and application to p-nitroaniline in water

Macromolecular Chemistry: The Second Century

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ACS Spring 2020 National Meeting & Expo

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