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  • 1
    Electronic Resource
    Electronic Resource
    The function E(N, Z) in the Thomas–Fermi approximation as the solution of March equation (1985)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 83 (1985), S. 3711-3712 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.449131
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    Paper (German National Licenses)
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  • 2
    Electronic Resource
    Electronic Resource
    Differential equations for total energy of atoms and atomic ions within thomas-fermi approximation (1991)
    Springer
    Journal of mathematical chemistry 8 (1991), S. 161-168 
    Details
    ISSN: 1572-8897
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology , Mathematics
    Notes: Abstract An approach to the calculation of the total energy of atoms and atomic ions as a function of atomic number Z and number of electrons N, based on the solution of secondorder differential equations together with auxiliary conditions, is presented. Some applications of the equations to the description of real atoms are also shown. Physical consequences of the approach are indicated. Attention is paid to the methodological aspects of the approach, which give the analytical form of the results and are very convenient for further treatment.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF01166932
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  • 3
    Electronic Resource
    Electronic Resource
    Functional derivative δE/δρ in calculation of chemical potential for the Kohn-Sham electronic system (1994)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 51 (1994), S. 569-575 
    Details
    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: A method for finding the chemical potential for an electronic system with density ρ = Σρi represented within the Kohn-Sham approximation is proposed. To find the chemical potential of the system under consideration, we propose to refer to the definition μ = δE/δρ and to apply the mathematical properties of functional derivatives. Particularly, in the case examined, the result μ = μ(r) ≠ const has been obtained, which may be explained in the framework of the calculus of variation. Taking the limit limr→∞ μ(r) as the best approximation to the proper equilibrium chemical potential of a free atom, one obtains μ = -I, where I denotes first ionization energy. A possibility of further applications of the proposed method in relation to crystalline systems is also discussed. © 1994 John Wiley & Sons, Inc.
    Additional Material: 2 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560510621
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    Paper (German National Licenses)
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  • 4
    Electronic Resource
    Electronic Resource
    Effective crystal field approach to the binding energy calculation of alkaline metals (1994)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 52 (1994), S. 321-328 
    Details
    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: A method of description of a crystalline solid is presented and discussed in the light of the variational method. The proposed method refers to the muffin-tin cellular method but it is formulated in the language of electron density, without referring to wave-function treatment. Model calculations of p-dependent binding energy for alkaline metals have been performed. The results show that the proper adjustment of the effective charge of atomic core zeff parametrizing the electron density in the cell allows one to reproduce exact values of binding energy at the equilibrium distance. The numerical results prove that the dependence between the charge zeff and the radius of the cell RMT may be represented by the functión zeff = (21)1/2(1 + B exp(-ARMT)), where A and B are numerical parameters changing with high regularity throughout the period and I denotes the first ionization energy. © 1994 John Wiley & Sons, Inc.
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560520207
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  • 5
    Electronic Resource
    Electronic Resource
    Maximum principles in DFT from reciprocal variational problem (1997)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 65 (1997), S. 499-501 
    Details
    ISSN: 0020-7608
    Keywords: density-functional theory ; variational principle ; reciprocal problem ; maximum principle ; Chemistry ; Theoretical, Physical and Computational Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Formalism of density-functional theory (DFT) is based on the calculus of variation. In the Hohenberg and Kohn theorem, a variational equation minimizing electronic energy with respect to an electron density is constructed. The calculus of variation allows one to formulate a problem which is reciprocal to an original one. Also, we may consider the problem of finding the electron density determining a given energy E=E[ρ] for a maximum number N=N[ρ] of the electrons forming the system. In this work, the reciprocal variational problem is discussed. Mathematical considerations are followed by a presentation of an application of the reciprocal problem (maximum entropy principle). Other possibilities of the applications are sketched.   © 1997 John Wiley & Sons, Inc. Int J Quant Chem 65: 499-501, 1997
    Type of Medium: Electronic Resource
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