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  • 1
    Electronic Resource
    Electronic Resource
    College Park, Md. : American Institute of Physics (AIP)
    Journal of Mathematical Physics 36 (1995), S. 4106-4118 
    ISSN: 1089-7658
    Source: AIP Digital Archive
    Topics: Mathematics , Physics
    Notes: The information entropy of the harmonic oscillator potential V(x)=1/2λx2 in both position and momentum spaces can be expressed in terms of the so-called "entropy of Hermite polynomials,'' i.e., the quantity Sn(H):= −∫−∞+∞H2n(x)log H2n(x) e−x2dx. These polynomials are instances of the polynomials orthogonal with respect to the Freud weights w(x)=exp(−||x||m), m(approximately-greater-than)0. Here, a very precise and general result of the entropy of Freud polynomials recently established by Aptekarev et al. [J. Math. Phys. 35, 4423–4428 (1994)], specialized to the Hermite kernel (case m=2), leads to an important refined asymptotic expression for the information entropies of very excited states (i.e., for large n) in both position and momentum spaces, to be denoted by Sρ and Sγ, respectively. Briefly, it is shown that, for large values of n, Sρ+1/2logλ(approximately-equal-to)log(π(square root of)2n/e)+o(1) and Sγ−1/2log λ(approximately-equal-to)log(π(square root of)2n/e)+o(1), so that Sρ+Sγ(approximately-equal-to)log(2π2n/e2)+o(1) in agreement with the generalized indetermination relation of Byalinicki-Birula and Mycielski [Commun. Math. Phys. 44, 129–132 (1975)]. Finally, the rate of convergence of these two information entropies is numerically analyzed. In addition, using a Rakhmanov result, we describe a totally new proof of the leading term of the entropy of Freud polynomials which, naturally, is just a weak version of the aforementioned general result. © 1995 American Institute of Physics.
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  • 2
    Electronic Resource
    Electronic Resource
    College Park, Md. : American Institute of Physics (AIP)
    Journal of Mathematical Physics 40 (1999), S. 5675-5686 
    ISSN: 1089-7658
    Source: AIP Digital Archive
    Topics: Mathematics , Physics
    Notes: The information entropy of a single particle in a quantum-mechanical D-dimensional central potential is separated in two parts. One depends only on the specific form of the potential (radial entropy) and the other depends on the angular distribution (spatial entropy). The latter is given by an entropic-like integral of the hyperspherical harmonics, which is expressed in terms of the entropy of the Gegenbauer polynomials. This entropy is expressed in terms of the values of the quadratic logarithmic potential of Gegenbauer polynomials Cnλ(t) at the zeros of these polynomials. Then this potential for integer λ is given as a finite expansion of Chebyshev polynomials of even order, whose coefficients are shown to be Wilson polynomials. © 1999 American Institute of Physics.
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  • 3
    Electronic Resource
    Electronic Resource
    College Park, Md. : American Institute of Physics (AIP)
    Journal of Mathematical Physics 36 (1995), S. 5179-5197 
    ISSN: 1089-7658
    Source: AIP Digital Archive
    Topics: Mathematics , Physics
    Notes: The nodal structure of the wavefunctions of a large class of quantum-mechanical potentials is often governed by the distribution of zeros of real quasiorthogonal polynomials. It is known that these polynomials (i) may be described by an arbitrary linear combination of two orthogonal polynomials {Pn(x)} and (ii) have real and simple zeros. Here, the three term recurrence relation, the second order differential equation and the distribution of zeros of quasiorthogonal polynomials of the classical class (i.e., when Pn(x) is a Jacobi, Laguerre or Hermite polynomial) are derived and analyzed. Specifically, the exact values of the Newton sum rules and the WKB density of zeros of these polynomials are found. © 1995 American Institute of Physics.
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  • 4
    Electronic Resource
    Electronic Resource
    College Park, Md. : American Institute of Physics (AIP)
    Journal of Mathematical Physics 35 (1994), S. 4423-4428 
    ISSN: 1089-7658
    Source: AIP Digital Archive
    Topics: Mathematics , Physics
    Notes: The Boltzmann–Shannon information entropy of quantum-mechanical systems in central potentials can be expressed in terms of the entropy Sn of the classical orthogonal polynomials. Here, an asymptotic formula for the entropy of general orthogonal polynomials on finite intervals is obtained. It is shown that this entropy is intimately related to the relative entropy I (ρ0,ρ) of the equilibrium measure ρ0(x) and the weight function ρ(x) of the polynomials. To do so, the theory of strong asymptotics of orthogonal polynomials on compact sets is used.
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  • 5
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 56 (1995), S. 489-498 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The Boltzmann-Shannon (BS) information entropy Sρ = ∫ ρ(r)log ρ(r)dr measures the spread or extent of the one-electron density ρ(r), which is the basic variable of the density function theory of the many electron systems. This quantity cannot be analytically computed, not even for simple quantum mechanical systems such as, e.g., the harmonic oscillator (HO) and the hydrogen atom (HA) in arbitrary excited states. Here, we first review (i) the present knowledge and open problems in the analytical determination of the BS entropies for the HO and HA systems in both position and momentum spaces and (ii) the known rigorous lower and upper bounds to the position and momentum BS entropies of many-electron systems in terms of the radial expectation values in the corresponding space. Then, we find general inequalities which relate the BS entropies and various density functionals. Particular cases of these results are rigorous relationships of the BS entropies and some relevant density functionals (e.g., the Thomas-Fermi kinetic energy, the Dirac-Slater exchange energy, the average electron density) for finite many-electron systems. © 1995 John Wiley & Sons, Inc.
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  • 6
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 58 (1996), S. 11-21 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The present knowledge of the monotonicity properties of the spherically averaged electron density ρ(r) and its derivatives, which comes mostly from Roothan-Hartree-Fock calculations, is reviewed and extended to all Hartree-Fock ground-state atoms from hydrogen (Z = 1) to uranium (Z = 92). In looking for electron functions with universal (i.e., valid in the whole periodic table) monotonicity properties, it is found that there exist positive values of α so that the function go(r; α) = ρ(r)/rα is convex, and g1(r;α) = -ρ′(r)/rα is not only monotonically decreasing from the origin but also convex. This is, however, not the case for the function g2(r; α) = ρ′(r)/rα. Additionally, the conditions which specify values for β such that the function gn(r; β) = (-1) ′ρ(n)(r)/rβ is logarithmically convex are obtained and numerically calculated for n = 0,1 in all neutral atoms below uranium. The last property is used to obtain inequalities of general validity involving three radial expectation values which generalize all the similar ones known to date, as well as other relationships among these quantities and the values of the electron density and its derivatives at the nucleus. © 1996 John Wiley & Sons, Inc.
    Additional Material: 7 Ill.
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  • 7
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 56 (1995), S. 627-632 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The Weizsäcker functional TW is a necessary element to explain basic physical and chemical phenomena of atomic and molecular systems in the general density functional theory initiated by Hohenberg and Kohn. Here, rigorous inequalities which involve the functional TW and two arbitrary power-type density functionals ωα ≔ ∫ ρα(r)dr are found by the successive applications of Sobolev and Hölder inequalities. Particular cases of these inequalities give lower bounds to the Weizsacker functional of an N-electron system in terms of a fundamental and/or experimentally measurable quantity such as, e.g., the Thomas-Fermi kinetic energy T0, the Dirac-Slater exchange energy K0 and the average electronic density 〈ρ〉 in doing so, some known relationships appear. A numerical Hartree-Fock study of the accuracy of some resulting lower bounds is carried out. Finally, rigorous relationships between the Weizsäcker functional and the Boltzmann-Shannon information entropy of the system under consideration are given. © 1995 John Wiley & Sons, Inc.
    Additional Material: 2 Ill.
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  • 8
    Publication Date: 1995-08-01
    Print ISSN: 0022-2488
    Electronic ISSN: 1089-7658
    Topics: Mathematics , Physics
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  • 9
    Publication Date: 1999-07-01
    Print ISSN: 0969-7128
    Electronic ISSN: 1476-5462
    Topics: Biology , Medicine
    Published by Springer Nature
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  • 10
    Publication Date: 1996-07-22
    Print ISSN: 0178-7683
    Electronic ISSN: 1431-5866
    Topics: Physics
    Published by Springer
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