2015/04/21 by Bastien Mussard, Peter Reinhardt, János G. Ángyán +2 · 39 citations
Biochemistry, Genetics and Molecular Biology · Materials Science · Physics and Astronomy · #Advanced Chemical Physics Studies #Benchmark (surveying) #Energy (signal processing) #Intermolecular force #Machine Learning in Materials Science #Protein Structure and Dynamics #Range (aeronautics) #physics.chem-ph
paper · pdf · doi:10.1063/1.4918710
published in The Journal of Chemical Physics 142(15), 154123 (American Institute of Physics)
openalex publication_date 2015/04/21 · arxiv created 2016/02/29 · arxiv updated 2016/03/01 · openalex created_date 2016/06/24 · openalex updated_date 2026/08/05
We consider several spin-unrestricted random-phase approximation (RPA) variants for calculating correlation energies, with and without range separation, and test them on datasets of atomization energies and reaction barrier heights. We show that range separation greatly improves the accuracy of all RPA variants for these properties. Moreover, we show that a RPA variant with exchange, hereafter referred to as RPAx-SO2, first proposed by Szabo and Ostlund [J. Chem. Phys. 67, 4351 (1977)] in a spin-restricted closed-shell formalism, and extended here to a spin-unrestricted formalism, provides on average the most accurate range-separated RPA variant for atomization energies and reaction barrier heights. Since this range-separated RPAx-SO2 method had already been shown to be among the most accurate range-separated RPA variants for weak intermolecular interactions [J. Toulouse et al., J. Chem. Phys. 135, 084119 (2011)], this works confirms range-separated RPAx-SO2 as a promising method for general chemical applications.