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首页> 外文期刊>Journal of Molecular Structure. Theochem: Applications of Theoretical Chemistry to Organic, Inorganic and Biological Problems >Static polarizability via a simple approximate approach involving time autocorrelation functions: I.A preliminary investigation
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Static polarizability via a simple approximate approach involving time autocorrelation functions: I.A preliminary investigation

机译:通过涉及时间自相关函数的简单近似方法得出的静态极化率:I.初步研究

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摘要

A nonstandard approach to the approximate evaluation of static dipole polarizabilities of quantum systems is suggested and tested on some simple examples. The method avoids the recourse to the well-known “sum-over-states” algorithm and extracts the (few) ingredients needed to compute the property from the electronic ground state wavefunction.
机译:提出了一种非标准的方法来近似估计量子系统的静态偶极极化率,并在一些简单的例子中进行了测试。该方法避免了求助于众所周知的“状态求和”算法,并从电子基态波函数中提取了计算属性所需的(少量)成分。

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