We proposed a simple potential harmonic(PH) scheme for calculating the non\|relativistic radial correlation energies of atomic systems. The scheme was applied to the low\|lying \%n\%\+1\%S\%(\%n\%=1,2) and \%n\%\+3\%...We proposed a simple potential harmonic(PH) scheme for calculating the non\|relativistic radial correlation energies of atomic systems. The scheme was applied to the low\|lying \%n\%\+1\%S\%(\%n\%=1,2) and \%n\%\+3\%S\%(\%n\%=2,3) states of the helium atom. The results exhibit a very stable convergence characterization in both the angular and radial directions with PH and generalized Laguerre functions(GLF) respectively, even though the method is non\|variational one. The ninth significant figure of the non\|relativistic radial energy(NRE) calculated for the ground state exactly agrees with that of the most accurate literature data from the modified configuration interaction method. The convergent NRE′s for the excited states 2\+1\%S\%, 2\+3\%S\% and 3\+3\%S\% with the similar accuracy were also obtained.展开更多
The wave functions of the n1,3p (n=2, 3, 4) and the n 1,3D (n=3, 4, 5 ) low-lying states of the helium atom are expanded into the complete sets of the symmetrically adapted basis functions from hyperspherical harmonic...The wave functions of the n1,3p (n=2, 3, 4) and the n 1,3D (n=3, 4, 5 ) low-lying states of the helium atom are expanded into the complete sets of the symmetrically adapted basis functions from hyperspherical harmonic functions in the angle part and of generalized Laguerre functions in the radial part respectively, and are then augmented by the simplest type of Jastrow correlation factor to incorporate electron-nucleus cusp only. The excellent agreement between the present nonrelativistic eigen-energies and those from the sophisticated configuration interaction (CI) method for the examined states indicates that the hyperspherical harmonic method can also be applied to the P and the D excited states of the helium atom.展开更多
The matrix elements of the correlation function between symmetric potential harmonics were first simplified into the analytical summation of the grand angular momentum. The correlation-function potential-harmonic and ...The matrix elements of the correlation function between symmetric potential harmonics were first simplified into the analytical summation of the grand angular momentum. The correlation-function potential-harmonic and generalized Laguerre function method (CFPHGLF) proposed by us recently was then applied to directly solve the Schrodinger equation for n3S(n=2-5) excited states of the helium atom. With only 12 PHs, the convergent eigenenergies of 23S, 33S, 43S and 53S states were 2.17427, 2.06849, 2.03644, 2.02257 Eh, respectively. The errors only were 0.00096, 0.00020, 0.00007, 0.00005 Eh, when compared with the exact Hylleraas variational results respectively.展开更多
The potential-harmonic and generalized Laguerre function method (PHGLF) was modified into the correlation-function potential-harmonic and generalized Laguerre function method (CFPHGLF). The eigenenergies for 21S, 31S ...The potential-harmonic and generalized Laguerre function method (PHGLF) was modified into the correlation-function potential-harmonic and generalized Laguerre function method (CFPHGLF). The eigenenergies for 21S, 31S and 41S states of helium-like systems from the CFPHGLF are much more accurate than those from the previous PHGLF, but the eigenenergy for the 11S is not as good as that from the PHGLF method. The results indicate that the electron-nucleus cusp plays more important role than the electron-electron cusp and the cluster structure for the loosely bound excited states, and that the electron-electron cusp is absolutely essential for the tightly bound ground state.展开更多
A complete potential harmonic scheme is presented,including the linked coupled hyperradial ordi nary differential equations and the secular equation of eigencnergy It has been used to directly solve the Scchrodinger e...A complete potential harmonic scheme is presented,including the linked coupled hyperradial ordi nary differential equations and the secular equation of eigencnergy It has been used to directly solve the Scchrodinger equations of helium-like three-body systems (nuclear charge Z=1-9),and very accurate ground state eigonenergies as well as low-lying singlet excited state ones have been obtained展开更多
The hyperspherical-harmonic (HH) method is a wonderful tool for directly solving the Schrǒdinger equation of atoms with two or more electrons.However, the HH degeneracy grows dramatically with the global angular mome...The hyperspherical-harmonic (HH) method is a wonderful tool for directly solving the Schrǒdinger equation of atoms with two or more electrons.However, the HH degeneracy grows dramatically with the global angular momentum, which prevents展开更多
基金Supported by the National Natural Science Foundation of China(No. 2 970 30 0 3)
文摘We proposed a simple potential harmonic(PH) scheme for calculating the non\|relativistic radial correlation energies of atomic systems. The scheme was applied to the low\|lying \%n\%\+1\%S\%(\%n\%=1,2) and \%n\%\+3\%S\%(\%n\%=2,3) states of the helium atom. The results exhibit a very stable convergence characterization in both the angular and radial directions with PH and generalized Laguerre functions(GLF) respectively, even though the method is non\|variational one. The ninth significant figure of the non\|relativistic radial energy(NRE) calculated for the ground state exactly agrees with that of the most accurate literature data from the modified configuration interaction method. The convergent NRE′s for the excited states 2\+1\%S\%, 2\+3\%S\% and 3\+3\%S\% with the similar accuracy were also obtained.
基金Supported by the National Natural Science Foundation of China(No. 29703003).
文摘The wave functions of the n1,3p (n=2, 3, 4) and the n 1,3D (n=3, 4, 5 ) low-lying states of the helium atom are expanded into the complete sets of the symmetrically adapted basis functions from hyperspherical harmonic functions in the angle part and of generalized Laguerre functions in the radial part respectively, and are then augmented by the simplest type of Jastrow correlation factor to incorporate electron-nucleus cusp only. The excellent agreement between the present nonrelativistic eigen-energies and those from the sophisticated configuration interaction (CI) method for the examined states indicates that the hyperspherical harmonic method can also be applied to the P and the D excited states of the helium atom.
基金Project supported by the National Natural Science Foundation of China and by the Natural Science Foundation for Youth of Shandong University.
文摘The matrix elements of the correlation function between symmetric potential harmonics were first simplified into the analytical summation of the grand angular momentum. The correlation-function potential-harmonic and generalized Laguerre function method (CFPHGLF) proposed by us recently was then applied to directly solve the Schrodinger equation for n3S(n=2-5) excited states of the helium atom. With only 12 PHs, the convergent eigenenergies of 23S, 33S, 43S and 53S states were 2.17427, 2.06849, 2.03644, 2.02257 Eh, respectively. The errors only were 0.00096, 0.00020, 0.00007, 0.00005 Eh, when compared with the exact Hylleraas variational results respectively.
基金Project supported by the National Natural Science Foundation of China
文摘The potential-harmonic and generalized Laguerre function method (PHGLF) was modified into the correlation-function potential-harmonic and generalized Laguerre function method (CFPHGLF). The eigenenergies for 21S, 31S and 41S states of helium-like systems from the CFPHGLF are much more accurate than those from the previous PHGLF, but the eigenenergy for the 11S is not as good as that from the PHGLF method. The results indicate that the electron-nucleus cusp plays more important role than the electron-electron cusp and the cluster structure for the loosely bound excited states, and that the electron-electron cusp is absolutely essential for the tightly bound ground state.
基金Project supported hy the National Natural Science Foundation of Chinathe Science Foundation for Youth of Shandong University
文摘A complete potential harmonic scheme is presented,including the linked coupled hyperradial ordi nary differential equations and the secular equation of eigencnergy It has been used to directly solve the Scchrodinger equations of helium-like three-body systems (nuclear charge Z=1-9),and very accurate ground state eigonenergies as well as low-lying singlet excited state ones have been obtained
基金Project supported by the National Natural Science Foundation of China.
文摘The hyperspherical-harmonic (HH) method is a wonderful tool for directly solving the Schrǒdinger equation of atoms with two or more electrons.However, the HH degeneracy grows dramatically with the global angular momentum, which prevents
