Progress on high precision calculations for the ground state of atomic lithium

King, Frederick W.

doi:10.1016/s0166-1280(97)90265-7

Cited by 56 publications

(46 citation statements)

References 553 publications

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“…These recursions involve initial terms and two-electron integrals. For the initial term f (−1, 0, 0, 0, 0, 0) as a function of w 1 , These extended Hylleraas integrals are necessary for the calculation of relativistic effects in lithium and light lithium-like ions [5,6,7,8]. One interesting goal is the high precision calculation of the lithium hyperfine splitting [18], which can serve as a benchmark result for other less accurate methods.…”

Section: Discussionmentioning

confidence: 99%

Extended Hylleraas three-electron integral

Pachucki

Puchalski

2005

Phys. Rev. A

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Section: Discussionmentioning

confidence: 99%

Extended Hylleraas three-electron integral

Pachucki

Puchalski

2005

Phys. Rev. A

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“…The kinetic energy part of H is conveniently written in terms of the distance coordinates r i and u k ϭ r ij , k i j [9,10],…”

Section: Wavefunction and Variational Methodsmentioning

confidence: 99%

An accurate few‐parameter ground state wave function for the lithium atom

Guevara

Harris

Turbiner

2009

Int J of Quantum Chemistry

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ABSTRACT:A simple, seven-parameter trial function is proposed for a description of the ground state of the Lithium atom. It includes both spin functions. Inter-electronic distances appear in exponential form as well as in a pre-exponential factor, and the necessary energy matrix elements are evaluated by numerical integration in the space of the relative coordinates. Encouragingly accurate values of the energy and the cusp parameters as well as for some expectation values are obtained.

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“…[1][2][3][4][5][6][7][8][9] We have also contributed to this effort. [10][11][12] 13 basis functions because they are capable of very well describing the medium and long range electron correlations.…”

Section: Introductionmentioning

confidence: 99%

Explicitly correlated Gaussian calculations of the 2P o Rydberg spectrum of the lithium atom

Bubin¹,

Adamowicz²

2012

The Journal of Chemical Physics

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Accurate quantum-mechanical nonrelativistic variational calculations are performed for the nine lowest members of the 2 P o Rydberg series (1s 2 np 1 , n = 2, . . . , 10) of the lithium atom. The effect of the finite nuclear mass is included in the calculations allowing for determining the isotopic shifts of the energy levels. The wave functions of the states are expanded in terms of all-electron explicitly correlated Gaussian functions. The exponential parameters of the Gaussians are variationally optimized with the aid of the analytical energy gradient determined with respect to those parameters. The calculated state energies are compared with the available experimental data.

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Progress on high precision calculations for the ground state of atomic lithium

Cited by 56 publications

References 553 publications

Extended Hylleraas three-electron integral

Extended Hylleraas three-electron integral

An accurate few‐parameter ground state wave function for the lithium atom

Explicitly correlated Gaussian calculations of the 2P o Rydberg spectrum of the lithium atom

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