Formally Exact and Practically Useful Analytic Solution of Harmonium

We provide a novel exact analytic solution of harmonium with arbitrary Coulomb interaction strength, for ground as well as all the excited states, using our recently developed method for solving Schrödinger equations. By comparing three formally exact analytic representations of the wave function including the one that utilizes biconfluent Heun function, we find that the best and practically useful representation for the ground state is given by an exact factorized form involving a noninteger power pre-exponential factor, an exponentially decaying term and a modulator function. For excited states, additional factors are needed to account for the nodal information. We show that our method is far more efficient than basis-expansion-based methods in representing the wave function. With the exact wave functions, we have also analyzed the evolution trends of the electron density and natural occupation numbers with increasing interaction strength, which gives insight into the interesting physics in the strong correlation limit.

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Institutions

Publication Details

Journal
ACS Omega
Published
2024-11-08
DOI
https://doi.org/10.1021/acsomega.4c06679
Citations
2
Primary Topic
Advanced Chemical Physics Studies
Type
article
Field-Weighted Citation Impact
0.68

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article

Formally Exact and Practically Useful Analytic Solution of Harmonium

Zhiyuan Yin, Chen Li, Weiliang Yao
2 citations
ACS Omega
Advanced Chemical Physics Studies
0.68
article

Formally Exact and Practically Useful Analytic Solution of Harmonium

Zhiyuan Yin, Chen Li, Weiliang Yao
article en
2 citations

Abstract

We provide a novel exact analytic solution of harmonium with arbitrary Coulomb interaction strength, for ground as well as all the excited states, using our recently developed method for solving Schrödinger equations. By comparing three formally exact analytic representations of the wave function including the one that utilizes biconfluent Heun function, we find that the best and practically useful representation for the ground state is given by an exact factorized form involving a noninteger power pre-exponential factor, an exponentially decaying term and a modulator function. For excited states, additional factors are needed to account for the nodal information. We show that our method is far more efficient than basis-expansion-based methods in representing the wave function. With the exact wave functions, we have also analyzed the evolution trends of the electron density and natural occupation numbers with increasing interaction strength, which gives insight into the interesting physics in the strong correlation limit.

ACS OmegaVol. 9(46)
Peking University (CN), Beijing National Laboratory for Molecular Sciences (CN)
National Science Foundation, National Natural Science Foundation of China, National Key Research and Development Program of China
Openalex Percentile: Top 30%
Advanced Chemical Physics Studies
0.68
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