Cubic-scaling algorithm and self-consistent field for the random-phase approximation with second-order screened exchange
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TLDR
The random-phase approximation with second-order screened exchange (RPA+SOSEX) is a model of electron correlation energy with two caveats: its accuracy depends on an arbitrary choice of mean field, and it scales as O(n(5)) operations and O (n(3)) memory for n electrons.Abstract:
The random-phase approximation with second-order screened exchange (RPA+SOSEX) is a model of electron correlation energy with two caveats: its accuracy depends on an arbitrary choice of mean field, and it scales as O(n(5)) operations and O(n(3)) memory for n electrons. We derive a new algorithm that reduces its scaling to O(n(3)) operations and O(n(2)) memory using controlled approximations and a new self-consistent field that approximates Brueckner coupled-cluster doubles theory with RPA+SOSEX, referred to as Brueckner RPA theory. The algorithm comparably reduces the scaling of second-order Moller-Plesset perturbation theory with smaller cost prefactors than RPA+SOSEX. Within a semiempirical model, we study H2 dissociation to test accuracy and Hn rings to verify scaling.read more
Citations
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Low Scaling Algorithms for the Random Phase Approximation: Imaginary Time and Laplace Transformations
TL;DR: This paper determines efficient imaginary frequency and imaginary time grids for second-order Møller-Plesset (MP) perturbation theory and shows that the polarizabilities on the imaginary time axis can be Fourier-transformed to the imaginary frequency domain.
Journal ArticleDOI
Random-Phase Approximation Methods.
TL;DR: The use of RPA methods is illustrated in applications to small-gap systems such as open-shell d- and f-element compounds, radicals, and weakly bound complexes, where semilocal density functional results exhibit strong functional dependence.
Journal ArticleDOI
Linear-scaling implementation of the direct random-phase approximation.
TL;DR: The linear-scaling implementation of the direct random-phase approximation (dRPA) for closed-shell molecular systems is reported and it is demonstrated that the new method enables dRPA calculations for molecules with more than 1000 atoms and 10,000 basis functions on a single processor.
Journal ArticleDOI
Communication: The description of strong correlation within self-consistent Green's function second-order perturbation theory
Jordan J. Phillips,Dominika Zgid +1 more
TL;DR: In this paper, an implementation of self-consistent Green's function many-body theory within a second-order approximation (GF2) for application with molecular systems is reported, which is done by iterative solution of the Dyson equation expressed in matrix form in an atomic orbital basis.
Journal ArticleDOI
Exchange-correlation energy from pairing matrix fluctuation and the particle-particle random-phase approximation
TL;DR: The particle-particle random phase approximation (pp-RPA) as discussed by the authors is the only known density functional that has an explicit and closed-form dependence on the occupied and unoccupied orbitals.
References
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