A theoretical model for electron transfer in ion–atom collisions: Calculations for the collision of a proton with an argon atom

Wang, F.; Xu, Xiaohui; Hong, Xiang; Wang, J.; Gou, Bin

doi:10.1016/j.physleta.2011.07.032

Cited by 30 publications

(21 citation statements)

References 69 publications

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“…The TDDFT method has been described thoroughly in previous works [17][18][19] and we only briefly discuss it here. In principle, all dynamic information of ion-atom collisions can be obtained by using the TDSE method.…”

Section: Theoretical and Computational Methodsmentioning

confidence: 99%

Theoretical investigation of He2+-Ar collisions in the energy range of 4–300 keV/amu

et al. 2013

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The time-dependent density functional theory is applied to investigate the charge transfer and electron-loss processes during He'' ' "-Ar collisions in the energy range of 4-300 keV/amu. A coordinate space translation technique is employed to focus our investigation on some certain space of interest such as the regions around the projectile or target. It is shown that both charge transfer and electi-on-loss processes are important in the considered energy range. One-electron-capture processes dominate charge transfer with the cross sections one to two orders of magnitude larger than two-electron-capture cross sections. The ionization cross sections decrease with increasing the number of ionized electrons. The calculated cross sections are in excellent agreement with available experimental and theoretical results. Evolution of electron density is also presented to explore interactions between the electrons as well as the correlation between the projectile and target during the collisions.

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Section: Theoretical and Computational Methodsmentioning

confidence: 99%

Theoretical investigation of He2+-Ar collisions in the energy range of 4–300 keV/amu

et al. 2013

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“…During the kinetic propagation, the Hamiltonian reduces to Ĥ(Q, P ) = Tel + T nu (P ), (33) and the equations of motion ( 13)- (15) become…”

Section: Geometric Integratorsmentioning

confidence: 99%

“…Although a severe approximation to the exact quantum solution, 8,30,31 Ehrenfest dynamics can provide a useful first picture of nonadiabatic dynamics in some, especially strongly coupled systems. Indeed, Ehrenfest dynamics was successfully used to describe electron transfer, [32][33][34][35][36] nonadiabatic processes at metal surfaces, [37][38][39][40] and photochemical processes. [41][42][43] The mean-field theory was also employed to simplify the evaluation of the memory kernel in the generalized master equation formalism.…”

Section: Introductionmentioning

confidence: 99%

High-order geometric integrators for representation-free Ehrenfest dynamics

Choi,

Vaníček

2021

Preprint

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Ehrenfest dynamics is a useful approximation for ab initio mixed quantum-classical molecular dynamics that can treat electronically nonadiabatic effects. Although a severe approximation to the exact solution of the molecular time-dependent Schrödinger equation, Ehrenfest dynamics is symplectic, time-reversible, and conserves exactly the total molecular energy as well as the norm of the electronic wavefunction. Here, we surpass apparent complications due to the coupling of classical nuclear and quantum electronic motions and present efficient geometric integrators for Ehrenfest dynamics, which are of arbitrary even orders of accuracy in the time step. These numerical integrators, obtained by symmetrically composing the second-order splitting method and exactly solving the kinetic and potential propagation steps, are norm-conserving, symplectic, and time-reversible regardless of the time step used. Using a nonadiabatic simulation in the region of a conical intersection as an example, we demonstrate that these integrators preserve the geometric properties exactly and, if highly accurate solutions are desired, can be even more efficient than the most popular non-geometric integrators.

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“…The convergence of the calculations with respect to selected numerical parameters has been demonstrated in previous wide applications. [20][21][22][23][24][25][26] The H + + He(1s 2 ) colliding system consists of 2 active electrons and 2 ionic cores. The interaction between ionic cores and active electrons is described by means of a norm-conserving pseudopotential 27 generated by a software package APE (version 2.2.0).…”

Section: Applicationsmentioning

confidence: 99%

Extraction of state-resolved information from systems with a fractional number of electrons within the framework of time-dependent density functional theory

Wang

Yao

Calvayrac

et al. 2016

The Journal of Chemical Physics

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The determination of the state-resolved physical information within the framework of time-dependent density functional theory has remained a widely open question. We demonstrated the ability to extract the state-resolved probability from the knowledge of only the time-dependent density, which has been used as the basic variable within the time-dependent density functional theory, with the help of state-resolved single-electron capture experiments for collisions of protons on helium in the energy range of 2-100 keV/amu. The present theoretical results for capture into states of H(1s), H(2s), and H(2p) are in good agreement with the most sophisticated experimental results of H + + He(1s 2) system, validating our approach and numerical implementation.

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A theoretical model for electron transfer in ion–atom collisions: Calculations for the collision of a proton with an argon atom

Cited by 30 publications

References 69 publications

Theoretical investigation of He2+-Ar collisions in the energy range of 4–300 keV/amu

Theoretical investigation of He2+-Ar collisions in the energy range of 4–300 keV/amu

High-order geometric integrators for representation-free Ehrenfest dynamics

Extraction of state-resolved information from systems with a fractional number of electrons within the framework of time-dependent density functional theory

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