| 精确简洁解析的原子组态相互作用波函数的计算 |
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| 引用本文： | 马迎,熊庄,汪振新. 精确简洁解析的原子组态相互作用波函数的计算[J]. 计算物理, 2013, 30(2): 296-302 |
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| 作者姓名： | 马迎 熊庄 汪振新 |
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| 作者单位： | 东南大学空间科学与技术研究院, 江苏 南京 210096 |
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| 基金项目： | 国家自然科学基金重大研究计划(90912002)资助项目 |
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| 摘 要： | 使用广义Laguerre类型轨道,在组态相互作用框架内,发展并完善了一套精确、简洁、解析的原子(离子)波函数从头计算的Fortran程序,计算原子中电子的结构.通过对指定能态能量求其最小值实现对波函数节点位置和空间范围的优化,从而求出最优波函数.作为例子,计算了5G态下的Ti的能量最小值和优化波函数.
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| 关 键 词： | 广义的Laguerre类型轨道 组态相互作用 电子结构 优化波函数 |
| 收稿时间： | 2012-06-04 |
| 修稿时间： | 2012-10-22 |
Calculation of Accurate and Concise Analytic Atomic Configuration Interaction Wave Functions |
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| MA Ying,XIONG Zhuang,WANG Zhenxin. Calculation of Accurate and Concise Analytic Atomic Configuration Interaction Wave Functions[J]. Chinese Journal of Computational Physics, 2013, 30(2): 296-302 |
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| Authors: | MA Ying XIONG Zhuang WANG Zhenxin |
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| Affiliation: | Space Science and Technology Research Institute, Southeast University, Nanjing 210096, China |
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| Abstract: | We developed a code for ab-initio variational configuration interaction calculation of electronic structure of atoms via generalised Laguerre type orbitals. By computing absolute minimum of energy with orbital effective charges as variational parameters optimal wave functions are obtained. Algorithm and program structure are presented in details. A convergence study of our CI method with NMCSCF is given for He 1s21S state. It shows that convergence of our CI method is faster than that of NMCSCF method. As an example, absolute minimum of energy and optimal wave functions of Ti in 5G states are calculated. |
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| Keywords: | generalization of Laguerre type orbitals configuration interaction electronic structure optimal wave function |
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