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arXiv physics/0112064physics.atom-ph
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Non-adiabatic quantum molecular dynamics:包括laser字段的广义形式

Non-adiabatic quantum molecular dynamics: Generalized formalism including laser fields

Thomas Kunert, Ruediger Schmidt

摘要:

本文提出了一种适用于外场中原子多体系统的非绝热量子分子动力学的广义形式。该理论将核动力学和电子跃迁同时处理在一个混合的经典量子方法。精确的,自洽的运动方程推导出的作用原理相结合的时间相关的密度泛函理论的基础扩展与经典的分子动力学。详细讨论了所得到的运动方程以及能量和动量平衡方程的结构和性质。的形式主义的未来应用进行了简要概述。

英文摘要:

A generalized formalism of the so-called non-adiabatic quantum molecular dynamics is presented, which applies for atomic many-body systems in external laser fields. The theory treats the nuclear dynamics and electronic transitions simultaneously in a mixed classical-quantum approach. Exact, self-consistent equations of motion are derived from the action principle by combining time-dependent density functional theory in basis expansion with classical molecular dynamics. Structure and properties of the resulting equations of motion as well as the energy and momentum balance equations are discussed in detail. Future applications of the formalism are briefly outlined.

机构、总结、中文摘要均由AI分析而来,可能存在错误,请以论文正文为准。

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