本文選題：雙雜化密度泛函 + 非局域范德華相關(guān)校正��； 參考：《西安工業(yè)大學(xué)》2017年碩士論文

【摘要】：非共價(jià)相互作用在固體表面化學(xué)、超分子化學(xué)和生物化學(xué)等研究領(lǐng)域中占有重要的地位,因此研究不同類型的非共價(jià)相互作用是非常有必要的。在研究非共價(jià)相互作用的眾多計(jì)算方法中,色散和非局域范德華相關(guān)校正的密度泛函是非常有前途的一類。在各種密度泛函方法中,雙雜化密度泛函的表現(xiàn)是最好的。我們研究的目的是擬合出能準(zhǔn)確計(jì)算非共價(jià)相互作用能量的雙雜化密度泛函,從而更好地研究非共價(jià)相互作用。本論文的主要研究工作總結(jié)如下:簡單介紹了色散和非局域范德華相關(guān)校正的發(fā)展,系統(tǒng)測試了一些非局域范德華相關(guān)校正的雙雜化密度泛函,并找到較為優(yōu)秀的非局域范德華校正的雙雜化密度泛函:DOD-PBEP86-NL。研究了 DSD-PBEP86-NL,DOD-PBE-P86-NL 這兩個(gè)雙雜化密度泛函的基組效應(yīng),我們發(fā)現(xiàn)要獲得較高的精度至少要3-ζ以上的基組。我們系統(tǒng)比較了 1DH-DFs和LS1DH-DFs在計(jì)算非共價(jià)相互作用能量時(shí)的表現(xiàn)。使用了 S66數(shù)據(jù)庫優(yōu)化了與哈特里-�？私粨Q相關(guān)的參數(shù),其優(yōu)化得到的雙雜化密度泛函分別標(biāo)記為:1DH-PBE-NC,LS1DH-PBE-NC,1DH-TPSS-NC,LS1DH-TPSS-NC,1DH-PWB95-NC和LS1DH-PWB95-NC其中NC代表非共價(jià)相互作用。根據(jù)利用S66,S22B,NCCE31和ADIM6這四個(gè)數(shù)據(jù)庫測試計(jì)算得到的結(jié)果,我們建議使用LS1DH-PWB95-NC和1DH-PWB95-NC這兩個(gè)雙雜化泛函來計(jì)算非共價(jià)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.
【學(xué)位授予單位】：西安工業(yè)大學(xué)
【學(xué)位級別】：碩士
【學(xué)位授予年份】：2017
【分類號】：O641.1

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本文編號：1791039