Comparing particle-particle and particle-hole channels of random-phase approximation

Abstract

We present a comparative study of particle-hole and particle-particle channels of random-phase approximation (RPA) for molecular dissociations of different bonding types. We introduced a \textit{direct} particle-particle RPA scheme, in analogy to the \textit{direct} particle-hole RPA formalism, whereby the exchange-type contributions are excluded. This allows us to compare the behavior of the particle-hole and particle-particle RPA channels on the same footing. Our study unravels the critical role of exchange contributions in determining behaviors of the two RPA channels for describing stretched molecules. We also made an attempt to merge particle-hole RPA and particle-particle RPA into a unified scheme, with the double-counting terms removed. However, benchmark calculations indicate that a straightforward combination of the two RPA channels does not lead to a successful computational scheme for describing molecular dissociations.

arXiv comment13 pages, 9 figures

References in corpus (18)

• Resolution-of-identity approach to Hartree-Fock, hybrid density functionals, RPA, MP2, and \textit{GW} with numeric atom-centered orbital basis functions
• Random-phase approximation and its applications in computational chemistry and materials science
• The Ground State Correlation Energy of the Random Phase Approximation from a Ring Coupled Cluster Doubles Approach
• Adiabatic-connection fluctuation-dissipation density-functional theory based on range separation
• Beyond the Random Phase Approximation for the Electron Correlation Energy: The Importance of Single Excitations
• Dispersive and Covalent Interactions Between Graphene and Metal Surfaces from the Random Phase Approximation
• Assessment of correlation energies based on the random-phase approximation
• Efficient and accurate calculation of exact exchange and RPA correlation energies in the Adiabatic-Connection Fluctuation-Dissipation theory
• Range-separated density-functional theory with random phase approximation applied to noncovalent intermolecular interactions
• Correlation energy expressions from the adiabatic-connection fluctuation-dissipation theorem approach
• Particle-particle and quasiparticle random phase approximations: Connections to coupled cluster theory
• Exchange-Correlation Energy from Pairing Matrix Fluctuation and the Particle-Particle Random Phase Approximation
• Beyond the GW approximation: combining correlation channels
• Density-functional Theory for f electron Systems: the α-γ Phase Transition in Cerium
• Equivalence of Particle-Particle Random Phase Approximation Correlation Energy and Ladder-Coupled-Cluster-Double
• Range Separated Brueckner Coupled Cluster Doubles Theory
• Towards efficient orbital-dependent density functionals for weak and strong correlation
• Wave-function inspired density functional applied to the H${}_2$/H${}_2^{+}$ challenge

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