Comparison of three methods for calculation of electron transfer probability in H + + Ne

F. Wang; X. H. Hong; J. Wang; B. C. Gou; J. G. Wang

doi:10.1016/j.physleta.2011.11.031

Comparison of three methods for calculation of electron transfer probability in H ⁺ + Ne

F. Wang^*, X. H. Hong, J. Wang, B. C. Gou, J. G. Wang

^*此作品的通讯作者

物理学院

科研成果: 期刊稿件 › 文章 › 同行评审

11 引用（Scopus）

摘要

We have developed a theoretical model of ion-atom collisions where we described electron dynamics by the time-dependent density-functional theory (TDDFT) and the ion dynamics by classical mechanics through the Ehrenfest method. We have compared three methods to calculate the probability of electron transfer during H ⁺ + Ne collision. By discussing these issues we shall be able to understand how these methods work, what their limitations are and whether they admit of any improvements.

源语言	英语
页（从-至）	469-471
页数	3
期刊	Physics Letters, Section A: General, Atomic and Solid State Physics
卷	376
期	4
DOI	https://doi.org/10.1016/j.physleta.2011.11.031
出版状态	已出版 - 9 1月 2012

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10.1016/j.physleta.2011.11.031

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abstract = "We have developed a theoretical model of ion-atom collisions where we described electron dynamics by the time-dependent density-functional theory (TDDFT) and the ion dynamics by classical mechanics through the Ehrenfest method. We have compared three methods to calculate the probability of electron transfer during H + + Ne collision. By discussing these issues we shall be able to understand how these methods work, what their limitations are and whether they admit of any improvements.",

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AU - Wang, F.

AU - Hong, X. H.

AU - Wang, J.

AU - Gou, B. C.

AU - Wang, J. G.

PY - 2012/1/9

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N2 - We have developed a theoretical model of ion-atom collisions where we described electron dynamics by the time-dependent density-functional theory (TDDFT) and the ion dynamics by classical mechanics through the Ehrenfest method. We have compared three methods to calculate the probability of electron transfer during H + + Ne collision. By discussing these issues we shall be able to understand how these methods work, what their limitations are and whether they admit of any improvements.

AB - We have developed a theoretical model of ion-atom collisions where we described electron dynamics by the time-dependent density-functional theory (TDDFT) and the ion dynamics by classical mechanics through the Ehrenfest method. We have compared three methods to calculate the probability of electron transfer during H + + Ne collision. By discussing these issues we shall be able to understand how these methods work, what their limitations are and whether they admit of any improvements.

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KW - Electron transfer

KW - Time-dependent density functional theory

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JO - Physics Letters, Section A: General, Atomic and Solid State Physics

JF - Physics Letters, Section A: General, Atomic and Solid State Physics

IS - 4

ER -

Comparison of three methods for calculation of electron transfer probability in H + + Ne

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Comparison of three methods for calculation of electron transfer probability in H ⁺ + Ne