The Killingbeck method for the one-electron two-centre problem

Hadinger, G.; Aubert‐Frécon, M.

doi:10.1088/0953-4075/22/5/003

Cited by 38 publications

(37 citation statements)

References 40 publications

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“…[5] [12] the present work 20 3.00 ± 1.00 − 6.40 (A) 1. with Z ≥ 6 [1] . Moreover, the temperature dependence of the transfer rate is of interest.…”

Section: Introductionmentioning

confidence: 68%

Calculation of the rate of muon transfer from a proton to neon on the basis of the two-center coulomb basis

Романов

2014

Phys. Atom. Nuclei

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The results of improved calculations of the muon transfer rate from the 1S-state of muonic protium to neon are presented in the interval of collision energies from 10 −4 eV to 15 eV. The calculations have been made within the perturbed stationary states method in which the wavefunction of the three-body system (muon, proton and neon nucleus) is expanded in eigenfunctions of a two-centre Coulomb problem formulated in the Jacobi coordinates of the entrance channel. This approach provides the asymptotically correct description of the entrance channel. Namely, the correct dissociation limit is obtained, there are no spurious long-range interactions, the polarization attraction between muonic protium and neon appears naturally. Moreover, the electron screening, which is important at low collision energies, can be easily taken into account. The defects of the description are removed into the muon transfer channel in which their effect is not expected to be too significant because of large energies of the relative motion in this channel. The previous calculations carried out in this way allowed one to explain experimentally observed features of the temperature dependence of the transfer rate in hydrogen-neon mixtures. In the present work, a more perfect algorithm of constructing the basis eigenfunctions of the two-centre Coulomb problem has been realized and a better agreement with experimental data has been obtained.

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“…[5] [12] the present work 20 3.00 ± 1.00 − 6.40 (A) 1. with Z ≥ 6 [1] . Moreover, the temperature dependence of the transfer rate is of interest.…”

Section: Introductionmentioning

confidence: 68%

Calculation of the rate of muon transfer from a proton to neon on the basis of the two-center coulomb basis

Романов

2014

Phys. Atom. Nuclei

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“…Our basis set is the eigenfunctions of H + 2 exactly solved by the methodology of Ref. 16. We denote the ground state and the first excited state by |1σ g and |1σ u , respectively.…”

Section: Introductionmentioning

confidence: 99%

Dynamical mean field theory for diatomic molecules and the exact double counting

Lee

Haule

2015

Phys. Rev. B

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Dynamical mean field theory (DMFT) combined with the local density approximation (LDA) is widely used in solids to predict properties of correlated systems. In this study, a parameterfree version of LDA+DMFT framework is implemented and tested on one of the simplest strongly correlated systems, H2 molecule. Specifically, we propose a method to calculate the exact intersection of LDA and DMFT that leads to highly accurate subtraction of the doubly counted correlation in both methods. When the exact double-counting treatment and a good projector to the correlated subspace are used, LDA+DMFT yields very accurate total energy and excitation spectrum of H2. We also discuss how this double-counting scheme can be extended to solid state calculations.

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“…where W +1+2e (y) is the energy of the two Coulomb center problem which can be calculated with the ODKIL program modified according to formulas given in paper [12]. Then…”

Section: Theoretical Approachmentioning

confidence: 99%

Potential Splitting Approach for Atomic and Molecular Systems

Yarevsky

Yakovlev

Elander

et al. 2020

Recent Progress in Few-Body Physics

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In order to describe few-body scattering in the case of the Coulomb interaction, an approach based on splitting the reaction potential into a finite range part and a long range tail part is presented. The solution to the Schrödinger equation for the long range tail is used as an incoming wave in an inhomogeneous Schrödinger equation with the finite range potential. The resulting equation with asymptotic outgoing waves is then solved with the exterior complex scaling. The potential splitting approach is illustrated with calculations of scattering processes in the H + -H + 2 system considered as the three-body system with one-state electronic potential surface.

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The Killingbeck method for the one-electron two-centre problem

Cited by 38 publications

References 40 publications

Calculation of the rate of muon transfer from a proton to neon on the basis of the two-center coulomb basis

Calculation of the rate of muon transfer from a proton to neon on the basis of the two-center coulomb basis

Dynamical mean field theory for diatomic molecules and the exact double counting

Potential Splitting Approach for Atomic and Molecular Systems

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