内容提示: Density Functional Theory (DFT)DFT is an alternative approach to the theory of electronic structure; electron density plays a central role in DFT.Why a new theory?HF method scales as K 4 (K - # of basis functions)CI methods scale as K 6 -K 10MPn methods scale as >K 5CC ...
DENSITY FUNCTIONAL THEORY 密度泛函理论.ppt
DENSITY FUNCTIONAL THEORY 密度泛函理论 主讲:王越奎 山西大学分子科学研究所 2014年11月24日,太原 内容 1. 泛函与变分基础 2. 波函数方法E[N,v] 3. Thomas-Fermi模型 4. Hohenberg-Kohn定理 5. 限制性搜索 6. Kohn-Sham方程 7. 交换相关泛函 8. 计算方法和实例 1. 泛函与变分基础 泛函定义 泛函 = ...
Density-Functional-Theory(DFT)-CaculationPPT课件 WaterDimerCation:DensityFunctionalTheoryvsAbInitioTheory J.Chem.TheoryComput.2009,5,976–981 ——1 2016/3/5 目录 实验方法 结果与讨论 结论 密度泛函方法（DFT）、从头算方法（abinitio）2 2016/3/5 实验方法 optimizedthetwostructuresandcalculatedtheir...
Density Functional Theory Completely rigorous approach to any interacting problem in which we can map, exactly, the interacting problem to a non-interacting one. interacting particles in a real external potential e- Kohn-Sham system: a set of non- interacting electrons (with the same density as ...
【完结】Density Functional Theory (DFT 密度泛函理论) 巴黎综合理工 X 1.1万播放 Introduction 02:41 The many-body problem 06:31 First objective observables 08:12 Examples of observables 05:00 Observables in terms of compact quantities 07:59 Introduction to functionals and functionals of the density...
New Insights through Density Functional Theory Helps Light Naphtha Aromatization/Alkylation(PPT)Alkylation is one of the important operations in petroleum refinery industry and it is well known with Isobutene /butane system in the presence of strong acids (HF) leads to the formation of alkylates, ...
密度泛函理论Density Functional Theory讲座 DFT4:FractionalChargeandFractionalSpinPerspectivesinDensityFunctionalTheory WeitaoYang,DukeUniversityDurham,NorthCarolina Theory Biological Nano Material H 2 Funding NSF NIH ONR DOE BeijingNUJuly2010 InverseMolecularDesign /LibraryDiversity Goals:Methoddevelopment for...
如CCSD(T)等）进行优化，计算能量，这样可以节省计算时间，不失精度。32016/3/5 实验方法 相互作用能的计算过程中，两个单体的基函数相互影响，使复合体的能量增加，从而使总的相互作用能增加，必须进行BSSE校正。watermonomer densityfunctionaltheory(DFT)watermonomercationwaterdimerwaterdimercation ...
Density Functional Theory-第一更 hI Hi, 小棉花,好久没给你写信,上点料。这次深入的还不够,还没有办法浅出,直接从PPT里边粘过来的,因为知乎好像不可以直接上传PDF格式文件。(话说,是不是也可以复制粘贴的哦,笨啊)我们晚上再见,给你讲讲最近的事情。 工作辛苦了,小棉花。