correlation n. 1.[C]相互关系,关联(+between) 2.[U]相关性 exchange n. 1. 交换,互换,交流,掉换 2. 兑换,汇率 3.(不同国家人或团体之间的)交流,互访 4. 交易所 5. 交谈;对话;争论 6. 交易,贸易;易货贸易;交流 7. 代替;替 Exchange 交换,交换机,交换所一栋房子或建筑物,所有电话、电报线都...
2.6交换关联(EXCHANGE-CORRELATION)函数26-32 2.7 VASP(THE VIENNA AB INITIO SIMULATION PACKAGE)32-… cdmd.cnki.com.cn|基于5个网页 2. 交换相干 ...来取代原多体问题;而其中攸关电子间之多体效应,则以交换相干(exchange-correlation)泛函来描述。
exchange-correlation 青云英语翻译 请在下面的文本框内输入文字,然后点击开始翻译按钮进行翻译,如果您看不到结果,请重新翻译! 翻译结果1翻译结果2翻译结果3翻译结果4翻译结果5 翻译结果1复制译文编辑译文朗读译文返回顶部 交换关联 翻译结果2复制译文编辑译文朗读译文返回顶部...
关于交换-关联函数的一点考虑(exchange–correlation functional) 用一个具有两个电子的系统,其波函数的交换-关联项为例来讨论, ψ=ψ1+ψ2=a1+ib1+a2+ib2 那么系统的电子密度传统表达式: 如果把其中的2a1a2+2b1b2,看成两个电子波函数时空重叠(积分)的结果,即,交换-关联项,对应交换-关联能。 那么,考虑引入...
系统标签: exchange correlation mhg multipole matrix phys FastMethodsforCoulombandExchangeInteractionsinDFTCalculationsMARTINHEAD-GORDON,DepartmentofChemistry,UniversityofCalifornia,andChemicalSciencesDivision,LawrenceBerkeleyNationalLaboratoryBerkeleyCA94720,USAOutlineCoulombandexchangeinteractionsinelectronicstructuretheoryAsket...
We conducted a large-scale density-functional theory study on the influence of the exchange-correlation functional in the calculation of electronic band gaps of solids. First, we use the large materials data set that we have recently proposed to benchmark 21 different functionals, with a particular...
请问Exchange-Correlation=SLAPWPBEPBE(14340)是如何实现的呢?是SLA,PW和PBE的函数都计算一遍然后叠加,还是怎么回事?对应的xc在libxc里代码应该是多少呢?
Exchange-Correlation Functionals via Local Interpolation along the Adiabatic Connection Vuckovic, S.; Irons, T.; Savin, A.; Teale, A.; Gori-Giorgi, P. Exchange-correlation functionals via local interpolation along the adiabatic connection... S Vuckovic,TJP Irons,A Savin,... - 《Journal of Che...
Open the NetContextExchangeCorrelation.sln solution in Visual Studio 2010. Press CTRL+SHIFT+B to build the solution. Set multiple start up projects by right-clicking theSolutionand selectingSet Startup Projects. AddContextServiceandContextClient(in that order) as multiple start up projects. ...
Crucial for the application of the density functional theory in the framework of the Kohn-Sham ansatz is the knowledge of the exchange-correlation functional, which usually is formulated in terms of a density- and space-dependent exchange-correlation energy per particle. Such a formulation immediately...