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首页> 外文期刊>The Journal of Chemical Physics >Calculating frequency-dependent hyperpolarizabilities using time-dependent density functional theory
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Calculating frequency-dependent hyperpolarizabilities using time-dependent density functional theory

机译：使用时间相关的密度泛函理论计算频率相关的超极化率

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An accurate determination of frequency-dependent molecular hyperpolarizabilities is at the same time of possible technological importance and theoretically challenging. For large molecules, Hartree-Fock theory was until recently the only available ab initio approach. However, correlation effects are usually very important for this property, which makes it desirable to have a computationally efficient approach in which those effects are (approximately) taken into account. We have recently shown that frequency-dependent hyperpolarizabilities can be efficiently obtained using time-dependent density functional theory. Here, we shall present the necessary theoretical framework and the details of our implementation in the Amsterdam Density Functional program. Special attention will be paid to the use of fit functions for the density and to numerical integration, which are typical of density functional codes. Numerical examples for He, CO, and para-nitroaniline are presented, as evidence for the correctness of the equations and the implementation. (C) 1998 American Institute of Physics. [S0021-9606(98)30247-0]. [References: 64]
机译：频率依赖性分子超极化率的准确测定同时具有可能的技术重要性和理论上的挑战。对于大分子，直到最近，Hartree-Fock理论仍是唯一可用的从头算方法。然而，相关效应通常对该属性非常重要，这使得希望有一种计算效率高的方法，其中（大约）考虑了这些效应。我们最近表明，可以使用依赖于时间的密度泛函理论有效地获得依赖于频率的超极化率。在这里，我们将介绍必要的理论框架以及我们在阿姆斯特丹密度功能计划中实施的细节。将特别注意密度函数的拟合函数的使用和数值积分，这是密度函数代码的典型特征。给出了He，CO和对硝基苯胺的数值例子，以证明方程和实施的正确性。 （C）1998美国物理研究所。 [S0021-9606（98）30247-0]。 [参考：64]

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