Analytical Energy Gradients in Range-Separated Hybrid Density Functional Theory with Random Phase Approximation

1 Mar 2015Bastien MussardPeter G. SzalayJános G. Ángyán

Analytical forces have been derived in the Lagrangian framework for several random phase approximation (RPA) correlated total energy methods based on the range separated hybrid (RSH) approach, which combines a short-range density functional approximation for the short-range exchange-correlation energy with a Hartree-Fock-type long-range exchange and RPA long-range correlation. The RPA correlation energy has been expressed as a ring coupled cluster doubles (rCCD) theory... (read more)

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