Calculation of the Lowest Resonance 1S State of H− Ion by Complex Absorbing Potential Method

Адамсон, С. О.; Kharlampidi, D. D.; Голубков, Г. В.; Dyakov, Yuri A.; Morozov, I. I.; Shestakov, D. V.; Голубков, М. Г.

doi:10.1134/s1990793120050164

Cited by 2 publications

(8 citation statements)

References 50 publications

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“…For the H − anion, the energy and width of the lowest 1 S 0 resonance, calculated by averaging over the closed section of the trajectory (A), are in better agreement with the reference values than the energy and width of the resonance estimated from the position of the optimal point (27). In addition, there is a dependence of the energy and resonance width on the choice of the value of the AO scaling factor (26) (Table 4), which is consistent with the results of calculations by the CAP and stabilization methods [46,84,86]. For 2 P 0 resonances of Li, methods A and B provide energy estimates that are close in accuracy.…”

Section:  supporting

confidence: 82%

“…In the calculations of the Li atom, we used a technique previously tested on anions H − and He − [46,83]. Accordingly, the wave function was represented as a linear combination of three-electron configuration state functions (CSF), including the correlation and asymptotic components.…”

Section: Calculation Methodsmentioning

confidence: 99%

“…CAPtrajectories for the lowest 1 S resonance of H − were calculated using an 9s8p7d/26s26p26d AO basis set. The details of calculations can be found elsewhere [46].…”

Section: Calculation Methodsmentioning

confidence: 99%

“…The approach proposed in [7] makes it possible to explicitly parametrize the R-matrix and, therefore, to obtain the CAP-trajectories free from errors of the approximate solution of the Schrödinger Equation in the inner region. By comparing the behavior of the trajectories obtained for an explicitly parameterized R-matrix and real systems, it is possible to formulate the requirements necessary for the successful application of the CAP [46]. This work aims to assess the possibilities of the combined approach [7].…”

Section: Introductionmentioning

confidence: 99%

“…a Averaged values for the interval 0.9 ≤ λ ≤ 1.8 with ∆λ = 0.1[46]. b theory, complex eigenvalue Schrödinger Equation method[48].…”

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confidence: 99%

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Calculation of the Lowest Resonant States of H− and Li by the Complex Absorbing Potential Method

Адамсон

Kharlampidi

Dyakov

et al. 2021

Atoms

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The analysis of the features of the method of complex absorbing potential (CAP) is carried out for a single-channel problem with an explicit parameterization of the scattering matrix. It is shown that there can be several types of CAP trajectories depending on the choice of the initial conditions. In any case, the estimation of the resonance parameters from the position of the optimal trajectory point can lead to a systematic error or an ambiguous result. In special cases, the search for the optimal point can be replaced by the averaging over a closed section of the trajectory. The CAP trajectories constructed in the H− and Li resonance calculations correlate well with the model trajectories, which have a curl around the resonance. The averaging over a closed area of the trajectory leads to better estimates of the energy and width of the resonance in comparison with the technique of searching for the optimal point.

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Section:  supporting

confidence: 82%

Section: Calculation Methodsmentioning

confidence: 99%

“…CAPtrajectories for the lowest 1 S resonance of H − were calculated using an 9s8p7d/26s26p26d AO basis set. The details of calculations can be found elsewhere [46].…”

Section: Calculation Methodsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

“…a Averaged values for the interval 0.9 ≤ λ ≤ 1.8 with ∆λ = 0.1[46]. b theory, complex eigenvalue Schrödinger Equation method[48].…”

mentioning

confidence: 99%

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Calculation of the Lowest Resonant States of H− and Li by the Complex Absorbing Potential Method

Адамсон

Kharlampidi

Dyakov

et al. 2021

Atoms

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Features of the Theory of Resonant Electron Scattering on Atoms

Адамсон

Kharlampidi

Голубков

et al. 2021

Russ. J. Phys. Chem. B

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Kinetic equations whose solution requires the cross sections of elastic and inelastic electron scattering on atoms and molecules are used to solve numerous problems in plasma physics. To construct cross sections, modern calculations of the characteristics of resonant electron scattering are required, which are based on the use of methods operating with a complex Hamiltonian. The complex absorbing potential (CAP) method is used for a similar class of problems, but is characterized by unstable estimates of the resonance parameters. In this study, for a single-channel problem with an explicit parameterization of the scattering matrix, we analyze the features of the CAP method. It is shown that, depending on the choice of the initial conditions, there are two types of CAP-trajectories with real limits as the complex scaling factor tends to zero. The trajectories of the first type are characterized by the presence of the optimal point, and the trajectories of the second type are characterized by the presence of a closed section in the vicinity of the resonance. It is also shown that for finite values of the scaling factor, the CAP trajectory does not pass through resonance. These conclusions are qualitatively confirmed by the results of the independent application of the CAP method to the calculations of model and many-electron systems.

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Calculation of the Lowest Resonance 1S State of H− Ion by Complex Absorbing Potential Method

Cited by 2 publications

References 50 publications

Calculation of the Lowest Resonant States of H− and Li by the Complex Absorbing Potential Method

Calculation of the Lowest Resonant States of H− and Li by the Complex Absorbing Potential Method

Features of the Theory of Resonant Electron Scattering on Atoms

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