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Fully Correlated Wavefunctions for Three- and Four-Body Systems

机译:三个和四体系的完全相关的波轴局

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There is particular value in having wavefunctions for few-body systems that are compact but nevertheless have the features needed to capture the essence of the correlation effects. These desiderata are inherently in conflict and cannot be simultaneously reconciled when the wavefunction is described in terms of orbitals. However, explicit use of the interparticle distances leads to more efficient expansions; when all these distances are included as exponentials it is found that the expansions converge extremely rapidly, but only when the nonlinear parameters occurring therein are very carefully optimized. The present contribution reports the use of such expansions. For typical three-body systems (the He isoelectric series), with wavefunctions containing four terms (configurations), ground-state energies are obtained with errors between 32 and 38microhartrees, and other properties, including those arising entirely from electron correlation, are given with very small errors. For a four-body system (the Li atom), a four-term wavefunction yields a ground-state energy within 350microhartrees of the correct value.
机译:有一个在具有少体系统是紧凑,但仍然有捕捉到的相关效应的本质需要的功能的波函数特定值。这些必要条件本身发生冲突,不能当波函数的轨道来描述同时协调。然而,明确使用间距离导致更有效的扩展的;当所有这些距离被包括作为指数发现的扩展收敛非常迅速地,但只有当其中发生非线性参数非常仔细地进行了优化。本报告的贡献使用这种扩展的。对于典型的三体系统(在He等电系列)中,用含有四个术语(配置)波函数,与其它性质,包括完全由电子相关引起的那些32和38microhartrees之间的误差,并获得了基态能量,以给出误差很小。对于一个四体系统(Li原子),四波函数项得到正确的值的350microhartrees内的基态能量。

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