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  • 1
    Electronic Resource
    Electronic Resource
    Electronic correlations with inclusion of one-particle operators (1992)
    Springer
    The European physical journal 89 (1992), S. 63-69 
    Details
    ISSN: 1434-6036
    Source: Springer Online Journal Archives 1860-2000
    Topics: Physics
    Notes: Abstract When dealing with electronic correlations, the latter are often treated without considering changes in the one-particle density. This is a good approximation in systems in which electronic correlations are sufficiently weak, but it is not justified any longer when they become strong. The treatment of electronic correlations within the local ansatz is generalized by the inclusion of one-particle operators. Nonorthogonalized local operators are used for their description. The generalized scheme allows also for an improvement of self-consistent field calculations by including the effects of a larger basis set via one-particle operators.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF01320830
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  • 2
    Electronic Resource
    Electronic Resource
    Towards an understanding of the electronic structure of mott-insulating transition metal oxides (1993)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 48 (1993), S. 187-194 
    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: Due to suggestions that Self Interaction Corrections (SIC), gradient corrections, and short-range electron-electron interactions in the Local (Spin) Density Approximation (L(S)DA) scheme may significantly influence the computed electronic structure for the Mott-insulating (MI) transition metal oxides (TMOS), a comparative study has been made of Hartree Fock (HF) and L(S)DA computations for NiO. Since HF lacks electronic correlation, it overestimates band width (in conductors) and/or band gaps (in insulators). It gives the band gap for NiO two times larger than that in experiment, while LSDA gives the gap one order of magnitude smaller than the experimental value. We demonstrate that the HF results are consistent with some previously believed to be well-understood experiments, while the L(S)DA results are not. It is suggested that HF may offer a better reference state for the development of a LSDA scheme. © 1993 John Wiley & Sons, Inc.
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560480821
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  • 3
    Electronic Resource
    Electronic Resource
    On the role of doping in high-Tc superconductorsThis work was partly supported by the US Office of Naval Research, and partly by the Natural Science and Engineering Research Council of Canada. (1994)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 52 (1994), S. 687-693 
    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: High-Tc superconductors (HTSCS) are usually obtained by doping electron donors or acceptors into parent materials. The actual role played by doping is still uncertain with various interpretations. The present electronic structure study provides some hints which may help to solve the mystery. © 1994 John Wiley & Sons, Inc.
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560520861
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  • 4
    Electronic Resource
    Electronic Resource
    Topological analysis of the charge density of solids: bcc sodium and lithium (1993)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 48 (1993), S. 287-293 
    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: Studies of electronic structure of solids have concentrated mainly on Hilbert space properties such as energy-band structures and density of states, as well as some properties that can be reduced from them. Here, we report application of the topological charge density analysis to crystals. It is found that the pseudoatoms (or nonnuclear attractors, which are charge accumulations in nonnuclear regions), first found in Li2, exist in solid lithium and sodium as well. In the former, the pseudoatoms form a connected network; in the latter, they are separated from one another. Although such networks obey the space group symmetry of the corresponding crystal, their existence is an intrinsic property of a specific crystal. © 1993 John Wiley & Sons, Inc.
    Additional Material: 7 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560480503
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    Paper (German National Licenses)
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