Quantum dynamical treatment of inelastic scattering of atoms at a surface at finite temperature: the random phase thermal wave function approach.
Quantum dynamical treatment of inelastic scattering of atoms at a surface at finite temperature: the random phase thermal wave function approach.
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有限温度下表面原子非弹性散射的量子动力学处理：随机相位热波函数方法。
DOI：
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发表时间：
2007
影响因子：
4.4
通讯作者：
R. Kosloff
中科院分区：
文献类型：
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作者：
M. Nest;R. Kosloff
本文提出了有限温度下原子在非刚性表面上非弹性散射的量子动力学计算。表面的自由度离散和处理的多组态波函数图片。采用随机相位热波函数方法进行热平均。我们表明，它是足够的限制随机相位的单粒子函数的中间基，讨论的配置和实现的数量的方法的收敛性，并分析系统的不同部分之间的能量流的温度范围在4和500 K之间。
We present quantum dynamical calculations for the inelastic scattering of atoms at a nonrigid surface at finite temperature. The surface degrees of freedom are discretized and treated in a multiconfigurational wave function picture. The thermal averaging is carried out with the random phase thermal wave function approach. We show that it is sufficient to restrict the random phases to the intermediate basis of single particle functions, discuss the convergence of the method with the number of configurations and realizations, and analyze the flow of energy between different parts of the system for a range of temperatures between 4 and 500 K.