| HARTREE-FOCK赝势方法中DUAL基函数的级数展开 |
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| 引用本文： | 陈凌孚. HARTREE-FOCK赝势方法中DUAL基函数的级数展开[J]. 南京师大学报(自然科学版), 1991, 0(1) |
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| 作者姓名： | 陈凌孚 |
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| 作者单位： | 南京师大物理系 |
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| 摘 要： | 本文引入在Hartree-Fock赝势方法中可表为原子轨道的线性组合的一组DuaL基函数,证明了Hartree-Fock哈密顿矩阵可以展为近邻原子轨道的重叠积分的级数,在一级近似下,可以略去双粒子相互作用项。相应的哈密顿及态重叠的矩阵元具有较为简单的表示。并给出了NaCl中F心缺陷电子的计算结果。此方法可以普遍推广应用。
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| 关 键 词： | Hartrec-Fock赝势方法 DuaL基函数 Hartrce-Fock哈密顿矩阵 |
A Series Development of the Dual Basis Function in Hartree-Fock Pseudo-Potential Method |
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| Chen Lingfu. A Series Development of the Dual Basis Function in Hartree-Fock Pseudo-Potential Method[J]. Journal of Nanjing Normal University(Natural Science Edition), 1991, 0(1) |
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| Authors: | Chen Lingfu |
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| Affiliation: | Department of Physics |
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| Abstract: | A group of the Dual basis function has been introduced in this paper. We proved that Hartreefock Hamiltonian Matrix can be expressed as a series development of the overlap of orbitals from neighbour atoms. A neglect of the correct term of the Screened Coulomb and exchange terms can be made under first-order approximation. The results were given for the defect F electron in Nacl. This new method can be extend to use in all the Hartree-Fock methods. |
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| Keywords: | Hartree-Fock Pseudo-Potential method Dual basis function Hartreefock Hamiltonian matrix. |
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