2011/08/26 by Julien Toulouse, Wuming Zhu, Andreas Savin +3 · 94 citations
Chemistry · Physics and Astronomy · #Advanced Chemical Physics Studies #Cluster (spacecraft) #Coupled cluster #Crystallography and molecular interactions #Energy (signal processing) #Intermolecular force #Phase (matter) #Quantum, superfluid, helium dynamics #Random phase approximation #Range (aeronautics) #Ring (chemistry) #physics.chem-ph #physics.comp-ph
paper · pdf · doi:10.1063/1.3626551
published in The Journal of Chemical Physics 135(8), 084119 (American Institute of Physics)
openalex publication_date 2011/08/26 · arxiv created 2011/08/31 · arxiv updated 2011/09/01 · openalex created_date 2016/06/24 · openalex updated_date 2026/08/05
We explore different variants of the random phase approximation to the correlation energy derived from closed-shell ring-diagram approximations to coupled cluster doubles theory. We implement these variants in range-separated density-functional theory, i.e., by combining the long-range random phase approximations with short-range density-functional approximations. We perform tests on the rare-gas dimers He(2), Ne(2), and Ar(2), and on the weakly interacting molecular complexes of the S22 set of Jurečka et al. [P. Jurečka, J. Šponer, J. Černý, and P. Hobza, Phys. Chem. Chem. Phys. 8, 1985 (2006)]. The two best variants correspond to the ones originally proposed by Szabo and Ostlund [A. Szabo and N. S. Ostlund, J. Chem. Phys. 67, 4351 (1977)]. With range separation, they reach mean absolute errors on the equilibrium interaction energies of the S22 set of about 0.4 kcal/mol, corresponding to mean absolute percentage errors of about 4%, with the aug-cc-pVDZ basis set.