计算非共价相互作用能量的双杂化密度泛函方法

发布时间：2018-04-23 07:38

本文选题：双杂化密度泛函 + 非局域范德华相关校正　；参考：《西安工业大学》2017年硕士论文

【摘要】：非共价相互作用在固体表面化学、超分子化学和生物化学等研究领域中占有重要的地位,因此研究不同类型的非共价相互作用是非常有必要的。在研究非共价相互作用的众多计算方法中,色散和非局域范德华相关校正的密度泛函是非常有前途的一类。在各种密度泛函方法中,双杂化密度泛函的表现是最好的。我们研究的目的是拟合出能准确计算非共价相互作用能量的双杂化密度泛函,从而更好地研究非共价相互作用。本论文的主要研究工作总结如下:简单介绍了色散和非局域范德华相关校正的发展,系统测试了一些非局域范德华相关校正的双杂化密度泛函,并找到较为优秀的非局域范德华校正的双杂化密度泛函:DOD-PBEP86-NL。研究了 DSD-PBEP86-NL,DOD-PBE-P86-NL 这两个双杂化密度泛函的基组效应,我们发现要获得较高的精度至少要3-ζ以上的基组。我们系统比较了 1DH-DFs和LS1DH-DFs在计算非共价相互作用能量时的表现。使用了 S66数据库优化了与哈特里-福克交换相关的参数,其优化得到的双杂化密度泛函分别标记为:1DH-PBE-NC,LS1DH-PBE-NC,1DH-TPSS-NC,LS1DH-TPSS-NC,1DH-PWB95-NC和LS1DH-PWB95-NC其中NC代表非共价相互作用。根据利用S66,S22B,NCCE31和ADIM6这四个数据库测试计算得到的结果,我们建议使用LS1DH-PWB95-NC和1DH-PWB95-NC这两个双杂化泛函来计算非共价相互作用能量。
[Abstract]:Non-covalent interactions play an important role in solid surface chemistry, supramolecular chemistry and biochemistry, so it is necessary to study different types of non-covalent interactions. The density functional of dispersion and nonlocal van der Waals correlation correction is a promising class of methods for studying noncovalent interactions. Among the various density functional methods, the double hybrid density functional is the best. The purpose of our study is to fit out the bihybrid density functional which can accurately calculate the energy of noncovalent interaction, so as to study the noncovalent interaction better. The main work of this thesis is summarized as follows: the development of dispersion and nonlocal van der Waals correlation correction is briefly introduced, and some non-local van der Waals correlation correction double hybrid density Functionals are systematically tested. An excellent nonlocal van der Waals corrected dual hybrid density functional: DOD-PBEP86-NL is also found. In this paper, we study the basis set effect of DSD-PBEP86-NLHE-PBE-P86-NL, which is a double hybrid density functional. We find that it is necessary to obtain at least 3- 味 basis set to obtain higher accuracy of DSD-PBEP86-NLP86-NL and DSD-PBEP86-NLP86-NL. We systematically compare the performance of 1DH-DFs and LS1DH-DFs in the calculation of noncovalent interaction energy. The parameters related to Hartry-Fogg exchange are optimized by using S66 database. The optimized double hybrid density functional is labeled as: 1 DH-PBE-NCU LS1DH-PBE-NCU 1DH-TPSS-NCU LS1DH-TPSS-NCU 1DH-PWB95-NC and LS1DH-PWB95-NC in which NC represents noncovalent interaction. Based on the results obtained by using the four databases of S66BNCCE31 and ADIM6, we propose to use LS1DH-PWB95-NC and 1DH-PWB95-NC to calculate the noncovalent interaction energy.
【学位授予单位】：西安工业大学
【学位级别】：硕士
【学位授予年份】：2017
【分类号】：O641.1

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