Analytic variationally optimized internally orthogonalized modified Laguerre orbitals in accurate atomic configuration interaction calculation

doi:10.1088/1009-1963/15/5/021

中国物理B ›› 2006, Vol. 15 ›› Issue (5): 992-997.doi: 10.1088/1009-1963/15/5/021

Analytic variationally optimized internally orthogonalized modified Laguerre orbitals in accurate atomic configuration interaction calculation

熊庄¹, Bacalis N C²

(1)AMS Research Center, Southeast University, Nanjing 210096, China; (2)Theoretical and Physical Chemistry Institute, National Hellenic Research Foundation, Vasileos Constantinou 48, Athens, Greece 11635

收稿日期:2005-10-17 修回日期:2005-12-31 出版日期:2006-05-20 发布日期:2006-05-20
基金资助:
Project supported by the National Natural Science Foundation of China (Grant No 10347126).

Analytic variationally optimized internally orthogonalized modified Laguerre orbitals in accurate atomic configuration interaction calculation

Xiong Zhuang (熊庄)^a, N C Bacalis^b

^a AMS Research Center, Southeast University, Nanjing 210096, China; ^b Theoretical and Physical Chemistry Institute, National Hellenic Research Foundation, Vasileos Constantinou 48, Athens, Greece 11635

Received:2005-10-17 Revised:2005-12-31 Online:2006-05-20 Published:2006-05-20
Supported by:
Project supported by the National Natural Science Foundation of China (Grant No 10347126).

摘要/Abstract

摘要： An analytic configuration interaction method based on variationally optimized internally orthogonalized modified Laguerre orbitals is presented. We have developed the corresponding computer code. For application, we study the 1s2s $^{1}S$ isoelectronic sequence from helium to neon, and compare with other methods. By taking into account the Eckart upper-bound theorem, we obtained more accurate and more intuitively understandable results than Hartree--Fock and multi-configuration Hartree--Fock reported results.

关键词: atomic excited states, analytic basis function, configuration interaction, variational computation

Abstract: An analytic configuration interaction method based on variationally optimized internally orthogonalized modified Laguerre orbitals is presented. We have developed the corresponding computer code. For application, we study the 1s2s $^{1}S$ isoelectronic sequence from helium to neon, and compare with other methods. By taking into account the Eckart upper-bound theorem, we obtained more accurate and more intuitively understandable results than Hartree--Fock and multi-configuration Hartree--Fock reported results.

Key words: atomic excited states, analytic basis function, configuration interaction, variational computation

中图分类号: (Electron correlation calculations for atoms, ions and molecules)

31.15.V-

熊庄, Bacalis N C. Analytic variationally optimized internally orthogonalized modified Laguerre orbitals in accurate atomic configuration interaction calculation[J]. 中国物理B, 2006, 15(5): 992-997.

Xiong Zhuang (熊庄), N C Bacalis. Analytic variationally optimized internally orthogonalized modified Laguerre orbitals in accurate atomic configuration interaction calculation[J]. Chinese Physics, 2006, 15(5): 992-997.

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Analytic variationally optimized internally orthogonalized modified Laguerre orbitals in accurate atomic configuration interaction calculation

Analytic variationally optimized internally orthogonalized modified Laguerre orbitals in accurate atomic configuration interaction calculation

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