6533b7dafe1ef96bd126ebd4
RESEARCH PRODUCT
Size-intensive decomposition of orbital energy denominators
Alfredo Sánchez De MerásHenrik Kochsubject
Laplace transformIntegrationGeneral Physics and AstronomyMinimum degree algorithmOrbital calculations ; Perturbation theory ; Convergence of numerical methods ; Integration ; Coupled cluster calculationsPositive-definite matrixPerturbation theoryUNESCO::FÍSICA::Química físicaOrbital calculationsSpecific orbital energyPhysics and Astronomy (all)Coupled cluster calculationsComputational chemistryConvergence (routing)Decomposition (computer science)Convergence of numerical methodsApplied mathematicsPhysical and Theoretical ChemistryPerturbation theory:FÍSICA::Química física [UNESCO]Cholesky decompositionMathematicsdescription
We introduce an alternative to Almlöf and Häser’s Laplace transform decomposition of orbital energy denominators used in obtaining reduced scaling algorithms in perturbation theory based methods. The new decomposition is based on the Cholesky decomposition of positive semidefinite matrices. We show that orbital denominators have a particular short and size-intensive Cholesky decomposition. The main advantage in using the Cholesky decomposition, besides the shorter expansion, is the systematic improvement of the results without the penalties encountered in the Laplace transform decomposition when changing the number of integration points in order to control the convergence. Applications will focus on the coupled-cluster singles and doubles model including connected triples corrections [CCSD(T)], and several numerical examples are discussed. Alfredo.Sánchez@uv.es
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2000-07-08 |