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  • American Physical Society
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  • 1
    Digitale Medien
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    Masthead (1992)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 41 (1992) 
    Details
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560410101
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  • 2
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    International journal of quantum chemistry - A journal devoted to quantum theory and computations in chemistry, condensed matter physics, and biology. Editorial - Program and Policies (1992)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 41 (1992), S. 1-2 
    Details
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560410102
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  • 3
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    F. A. Masten (1992)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 41 (1992), S. 3-3 
    Details
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560410103
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  • 4
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    Introduction (1992)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 41 (1992), S. 5-5 
    Details
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560410104
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  • 5
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    Scientific reminiscences (1992)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 41 (1992), S. 7-14 
    Details
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560410105
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  • 6
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    Symmetric-group algebraic variational solutions for Heisenberg models at finite temperature (1992)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 41 (1992), S. 43-52 
    Details
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: The Heisenberg spin Hamiltonian for a collection of N spin-1/2 sites is viewed, as favored by Professor Matsen, to be an element of the group algebra of the symmetric group SN. Several computationally tractable, variational group-algebraic approximations for the finite-temperature density matrix are made so as to minimize the Gibb's free-energy functional. Relations to previous quite differently motivated approximations are identified, though improvements are noted with the present approach.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560410107
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  • 7
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    Algebrants in many-electron quantum mechanics: Applications of generalized determinants or matrix functions (1992)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 41 (1992), S. 15-42 
    Details
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: We define the algebrant, a mathematical generalization of the determinant, the immanant, the permanent, and the Schur functions. Algebrants are classified as multilinear matrix functions or multicomponent symmetrized tensors. In applications, such as N-electron quantum mechanics, where extensive computation is required, it is vital to reduce computational effort, e.g., the well-known N-factorial problem. We derive certain mathematical properties that can be incorporated in efficient computing algorithms for algebrants. Foremost is our “elimination theorem,” which allows (in important special cases) zeros to be introduced into an algebrant in close analogy with Gaussian elimination for determinants. Savings accruing from such elimination can be substantial. We show examples from Matsen's spin-free quantum chemistry where elimination effectively removes the N-factorial problem that has hitherto stifled possible applications.
    Zusätzliches Material: 1 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560410106
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  • 8
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    The Berry phase in molecular physics (1992)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 41 (1992), S. 53-75 
    Details
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: The geometric phase of quantum mechanics is introduced, and its physical effects are then studied in the context of molecular physics. By performing the most general Born-Oppenheimer procedure, we show how gauge groups appear in the study of molecules. This method is then applied to the doubly degenerate Λ-levels of a diatomic molecule. The resulting dynamics for the slow angular motion of the dumbbell is equivalent to that of a Dirac monopole.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560410108
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  • 9
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    Algebraic methods in molecular structure (1992)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 41 (1992), S. 77-88 
    Details
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: The use of algebraic methods in molecular structure is briefly reviewed. The fundamental algebra, G ≡ U(4), of rotation-vibration spectra is introduced and its implications on spectra of di-, tri-, and polyatomic molecules are discussed.
    Zusätzliches Material: 2 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560410109
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  • 10
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    Eigenvalues of single-cycle class-sums in the symmetric group (1992)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 41 (1992), S. 147-151 
    Details
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: Explicit expressions for the eigenvalues of the class sums [(p)(1)n-p]n, p = 2, 3,…,14, of the symmetric group Sn are presented. Partial results are given for the eigenvalues corresponding to arbitrary p.
    Zusätzliches Material: 1 Tab.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560410113
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