Accurate and robust wavefunction embedding methodologies

TL;DRAbstract

We describe embedded d. functional theory (e-DFT) methods that avoid approxns. to the kinetic energy
\nfunctional and provide a formally exact approach to performing electronic structure calcns. in the e-DFT
\nframework. This framework allows systems to be divided into smaller subsystems which can be treated at
\ndifferent levels of theory, with the inter-subsystem potential calcd. using our e-DFT protocol. We use this
\nframework to develop robust wavefunction embedding methods. This allows for wavefunction calcns. to
\nbe used in regions of large systems where DFT is known to perform poorly, such as van der Waals interactions
\nand strongly correlated electrons. We discuss d. partitioning strategies for e-DFT and the accuracy of this multilevel
\nmethod.

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