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We analyze the methodology and the performance of subsystem densityfunctional theory (DFT) with meta-generalized gradient approximation (meta-GGA)exchange-correlation functionals for non-bonded systems. Meta-GGA functionalsdepend on the Kohn-Sham kinetic energy density (KED), which is not known as anexplicit functional of the density. Therefore, they cannot be directly appliedin subsystem DFT calculations. We propose a Laplacian-level approximation tothe KED which overcomes the problem and provides a simple and accurate way toapply meta-GGA exchange-correlation functionals in subsystem DFT calculations.The so obtained density and energy errors, with respect to the correspondingsupermolecular calculations, are comparable with conventional approaches,depending almost exclusively on the approximations in the non-additive kineticembedding term. An embedding energy error decomposition explains the accuracyof our method.

Subsystem density functional theory with meta generalized gradient approximation exchange-correlation functionals