  By adopting a divide-and-conquer strategy, subsystem-DFT (sDFT) can
dramatically reduce the computational cost of large-scale electronic structure
calculations. The key ingredients of sDFT are the nonadditive kinetic energy
and exchange-correlation functionals which dominate it's accuracy. Even though,
semilocal nonadditive functionals find a broad range of applications, their
accuracy is somewhat limited especially for those systems where achieving
balance between exchange-correlation interactions on one side and nonadditive
kinetic energy on the other is crucial. In eQE 2.0, we improve dramatically the
accuracy of sDFT simulations by (1) implementing nonlocal nonadditive kinetic
energy functionals based on the LMGP family of functionals; (2) adapting
Quantum ESPRESSO's implementation of rVV10 and vdW-DF nonlocal
exchange-correlation functionals to be employed in sDFT simulations; (3)
implementing "deorbitalized" meta GGA functionals (e.g., SCAN-L). We carefully
assess the performance of the newly implemented tools on the S22-5 test set.
eQE 2.0 delivers excellent interaction energies compared to conventional
Kohn-Sham DFT and CCSD(T). The improved performance does not come at a loss of
computational efficiency. We show that eQE 2.0 with nonlocal nonadditive
functionals retains the same linear scaling behavior achieved in eQE 1.0 with
semilocal nonadditive functionals.
