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Correcting Density Functional Methods For Dispersion Interactions Using Pseudopotentials

机译:使用伪势校正用于色散相互作用的密度泛函方法

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摘要

The development of practical density functional theory (DFT) methods has provided the science community with a very important tool for modeling variety of systems such as materials, molecular and bio–molecular systems. Nonetheless, most practitioners of the method did not give enough attention to the deficiencies in modeling the dispersion interactions with the commonly used density functionals until a few years ago. Since then there have been many methods proposed to solve this problem and it is still a very active research area. I have tested a number of these dispersion–corrected DFT schemes for various systems that are of interest to our research group such as a water molecule interacting with a series of acenes and isomers of the water hexamer to see which of these methods give accurate results. Based on the tests, DFT–D3 of Grimme et al. and dispersion–corrected atom–centered pseudopotentials (DCACPs) attracted on our attention. DCACP procedure provided accurate interaction energies for the test cases, but the interaction energies fall too quickly as the distance between the molecules increases. I further investigated the effects of DCACPs on the employed density functionals with a detailed study of the interaction energies of isomers of the water hexamers and determined that with the original implementation it corrects for limitations of the BLYP functional in describing exchange-repulsion interaction as well as for dispersion interactions. We propose two different methods, namely DCACP+D and DCACP2, for improving the problems associated with the DCACP approach. These methods both provide improvements in the accuracy of the original DCACPs and also correct the quick fall-off problem of the interaction energies at long–range.
机译:实用密度泛函理论(DFT)方法的发展为科学界提供了一个非常重要的工具,可用于对各种系统进行建模,例如材料,分子和生物分子系统。但是,直到几年前,该方法的大多数实践者仍未充分注意建模与常用密度泛函的色散相互作用的不足之处。从那时起,已经提出了许多解决该问题的方法,这仍然是一个非常活跃的研究领域。我已经针对我们的研究小组感兴趣的各种系统测试了许多这些经色散校正的DFT方案,例如水分子与一系列的乙炔和水六聚体的异构体相互作用,以查看其中哪些方法可得出准确的结果。根据测试,Grimme等人的DFT–D3。色散校正原子中心假电位(DCACP)引起了我们的注意。 DCACP程序为测试用例提供了准确的相互作用能,但是随着分子之间距离的增加,相互作用能下降得太快。我对水六聚体异构体的相互作用能进行了详细研究,进一步研究了DCACP对所采用的密度泛函的影响,并确定在最初的实施中,它可以纠正BLYP泛函在描述交换排斥相互作用时的局限性,以及用于分散相互作用。我们提出了两种不同的方法,即DCACP + D和DCACP2,以改善与DCACP方法相关的问题。这些方法不仅可以提高原始DCACP的精度,还可以纠正远距离相互作用能量的快速下降问题。

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    Karalti Ozan;

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  • 年度 2014
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