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Self-consistent range-separated density-functional theory with second-order perturbative correction via the optimized-effective-potential method
Szymon Smiga, Ireneusz Grabowski, Mateusz Witkowski +2
We extend the range-separated double-hybrid RSH+MP2 method [J. G. Angyan et al., Phys. Rev. A 72, 012510 (2005)], combining long-range HF exchange and MP2 correlation with a short-…
Direct comparison of many-body methods for realistic electronic Hamiltonians
Kiel T. Williams, Yuan Yao, Jia Li +22
A large collaboration carefully benchmarks 20 first principles many-body electronic structure methods on a test set of 7 transition metal atoms, and their ions and monoxides. Good…
Range-separated double-hybrid density-functional theory with coupled-cluster and random-phase approximations
Cairedine Kalai, Bastien Mussard, Julien Toulouse
We construct range-separated double-hybrid schemes which combine coupled-cluster or random-phase approximations with a density functional based on a two-parameter Coulomb-attenuati…