Benchmark calculations of Renyi, Tsallis entropies, and Onicescu information energy for ground state helium using correlated Hylleraas wave functions

被引:30
作者
Ou, Jen-Hao [1 ,2 ]
Ho, Yew Kam [1 ]
机构
[1] Acad Sinica, Inst Atom & Mol Sci, Taipei, Taiwan
[2] Natl Taiwan Univ, Dept Chem, Taipei 10617, Taiwan
关键词
Renyi entropy; Tsallis entropy; Onicescu information energy; helium; Hylleraas wave function; ATOMIC CORRELATION-ENERGY; SHANNON-INFORMATION; THEORETIC APPROACH; ENTANGLEMENT ENTROPY; QUANTUM CONFINEMENT; CERTAINTY RELATIONS; RIGOROUS BOUNDS; POSITION-SPACE; SHAPE FUNCTION; DENSITY;
D O I
10.1002/qua.25928
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
Accurate values of physical quantities serve as the stepping stone for further researches. Consequently, we provide benchmark values of Shannon, Renyi, Tsallis entropies, and Onicescu information energy for ground state helium. With the highly correlated Hylleraas wave functions, our calculations fully considered the effect of electron correlation. Presented numerical results converge with increasing size of basis set, fulfill analytic relations between the quantities, and satisfactorily agree with those in the literature. In particular, we present these information-theoretic quantities with high accuracy, and it is believed that the reported data would be a valuable reference for further research on information-theoretic quantities of atomic and molecular systems.
引用
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页数:14
相关论文
共 153 条
  • [31] RED: A Set of Molecular Descriptors Based on Renyi Entropy
    Delgado-Soler, Laura
    Toral, Raul
    Santos Tomas, M.
    Rubio-Martinez, Jaime
    [J]. JOURNAL OF CHEMICAL INFORMATION AND MODELING, 2009, 49 (11) : 2457 - 2468
  • [32] On the scaling properties of the correlation term of the electron kinetic functional and its relation to the Shannon measure (vol 86, 40004, 2009)
    Delle Site, L.
    [J]. EPL, 2009, 88 (01)
  • [33] On the scaling properties of the correlation term of the electron kinetic functional and its relation to the Shannon measure
    Delle Site, L.
    [J]. EPL, 2009, 86 (04)
  • [34] Shannon entropy and many-electron correlations: Theoretical concepts, numerical results, and Collins conjecture
    Delle Site, Luigi
    [J]. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 2015, 115 (19) : 1396 - 1404
  • [35] Contribution of the shape factor sigma(r) to atomic and molecular electronegativities
    DeProft, F
    Geerlings, P
    [J]. JOURNAL OF PHYSICAL CHEMISTRY A, 1997, 101 (29) : 5344 - 5346
  • [36] Entropic nonadditivity, H theorem, and nonlinear Klein-Kramers equations
    dos Santos, M. A. F.
    Lenzi, E. K.
    [J]. PHYSICAL REVIEW E, 2017, 96 (05)
  • [37] Tunable Tsallis distributions in dissipative optical lattices
    Douglas, P
    Bergamini, S
    Renzoni, F
    [J]. PHYSICAL REVIEW LETTERS, 2006, 96 (11)
  • [38] Drake G. W. F., 2006, Springer Handbook of Atomic, Molecular, and Optical Physics
  • [39] Comparative study of the scaling behavior of the Renyi entropy for He-like atoms
    Farid, M.
    Abdel-Hady, A.
    Nasser, I.
    [J]. FRONTIERS IN THEORETICAL AND APPLIED PHYSICS/UAE 2017 (FTAPS 2017), 2017, 869
  • [40] Fazal SP, 2000, INDIAN J CHEM A, V39, P48