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变分量子Monte Carlo的一个新算法 被引量:1
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作者 黄宏新 曹泽星 《高等学校化学学报》 SCIE EI CAS CSCD 北大核心 1998年第10期1636-1639,共4页
提出变分量子MonteCarlo(VMC)计算的新算法极小化方差(MV)方法.它从局域能的内部结构出发,直接削减其波动以达到将VMC的方差减到极小的目的.给出了局域能的分析表达式,导出VMC的极小方差原理,并建立方差... 提出变分量子MonteCarlo(VMC)计算的新算法极小化方差(MV)方法.它从局域能的内部结构出发,直接削减其波动以达到将VMC的方差减到极小的目的.给出了局域能的分析表达式,导出VMC的极小方差原理,并建立方差极小化的计算步骤.这一新算法被用到CH2的X3B1态和a1A1态以及NH2的π-X2B1态和σ-A2A1态总能量的计算,得到CH2单-三重态的“劈裂”能ΔES-T=(48.5428±2.3629)kJ/mol和NH2的σ-π“劈裂”能ΔEσ-π=(140.8855±4.4630)kJ/mol.结果表明,在只增加10%~15%的计算量下,MV法比一般VMC过程统计误差要小72%~87%. 展开更多
关键词 量子 局域能 方差极小化 能级裂分 VMC MV
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Crack tip higher order stress fields for functionally graded materials with generalized form of gradation
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作者 燕秀发 钱七虎 +2 位作者 卢红标 王玮 孙翱 《Journal of Central South University》 SCIE EI CAS 2010年第6期1177-1184,共8页
A generalized form of material gradation applicable to a more broad range of functionally graded materials(FGMs) was presented.With the material model,analytical expressions of crack tip higher order stress fields in ... A generalized form of material gradation applicable to a more broad range of functionally graded materials(FGMs) was presented.With the material model,analytical expressions of crack tip higher order stress fields in a series form for opening mode and shear mode cracks under quasi-static loading were developed through the approach of asymptotic analysis.Then,a numerical experiment was conducted to verify the accuracy of the developed expressions for representing crack tip stress fields and their validity in full field data analysis by using them to extract the stress intensity factors from the results of a finite element analysis by local collocation and then comparing the estimations with the existing solution.The expressions show that nonhomogeneity parameters are embedded in the angular functions associated with higher terms in a recursive manner and at least the first three terms in the expansions must be considered to explicitly account for material nonhomogeneity effects on crack tip stress fields in the case of FGMs.The numerical experiment further confirms that the addition of the nonhomogeneity specific terms in the expressions not only improves estimates of stress intensity factor,but also gives consistent estimates as the distance away from the crack tip increases.Hence,the analytical expressions are suitable for the representation of crack tip stress fields and the analysis of full field data. 展开更多
关键词 functionally graded materials crack tip nonhomogeneity asymptotic analysis higher order stress field
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